Metabolite 3-methyl-s-triazolophthalazine

Name

3-methyl-s-triazolophthalazine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

03760VRH6P

CAS number

Not Available

Weight

Average: 184.202
Monoisotopic: 184.074896274

Chemical Formula

C₁₀H₈N₄

InChI Key

HAADZFBBHXCGLW-UHFFFAOYSA-N

InChI

InChI=1S/C10H8N4/c1-7-12-13-10-9-5-3-2-4-8(9)6-11-14(7)10/h2-6H,1H3

IUPAC Name

3-methyl-[1,2,4]triazolo[3,4-a]phthalazine

SMILES

CC1=NN=C2N1N=CC1=CC=CC=C21

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-579810dadd85b5042e25
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-3c9ed9705f639f505dbd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0900000000-ea07df2b7abc72e9912d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0900000000-6aab773c2111d87d60b8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zi0-1900000000-008a4b5004721302f079
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ka9-0900000000-62fc7365ba0ad860573c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	141.5385169	predicted	DarkChem Lite v0.1.0
[M-H]-	141.4068169	predicted	DarkChem Lite v0.1.0
[M-H]-	125.06038	predicted	DeepCCS 1.0 (2019)
[M+H]+	142.2397169	predicted	DarkChem Lite v0.1.0
[M+H]+	142.0590169	predicted	DarkChem Lite v0.1.0
[M+H]+	128.7677	predicted	DeepCCS 1.0 (2019)
[M+Na]+	142.4270169	predicted	DarkChem Lite v0.1.0
[M+Na]+	141.9604169	predicted	DarkChem Lite v0.1.0
[M+Na]+	138.24138	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties