Metabolite PRT062802

Name

PRT062802

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

QB2G5YT2L2

CAS number

Not Available

Weight

Average: 192.218
Monoisotopic: 192.089877634

Chemical Formula

C₁₀H₁₂N₂O₂

InChI Key

SGNVDUFAYWYCAY-UHFFFAOYSA-N

InChI

InChI=1S/C10H12N2O2/c1-12(2)9(11)7-3-5-8(6-4-7)10(13)14/h3-6,11H,1-2H3,(H,13,14)

IUPAC Name

4-(N,N-dimethylcarbamimidoyl)benzoic acid

SMILES

CN(C)C(=N)C1=CC=C(C=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002f-0900000000-7638a1db5beab95f688a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0900000000-4b260fe3e6d93d599769
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00b9-4900000000-627facb8b2788727c183
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0900000000-d6449a7d0ba23e8bc2d5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f89-0900000000-6b21f212e36aa1e04516
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-2900000000-683f2bfbe7c54688e840

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	139.04192	predicted	DeepCCS 1.0 (2019)
[M+H]+	142.36969	predicted	DeepCCS 1.0 (2019)
[M+Na]+	151.33572	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties