Metabolite 3,5-Bis-(2-methylpropiononitrile)-benzoic acid

Name

3,5-Bis-(2-methylpropiononitrile)-benzoic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 256.305
Monoisotopic: 256.121177763

Chemical Formula

C₁₅H₁₆N₂O₂

InChI Key

VUATUXZRGNXRDW-UHFFFAOYSA-N

InChI

InChI=1S/C15H16N2O2/c1-14(2,8-16)11-5-10(13(18)19)6-12(7-11)15(3,4)9-17/h5-7H,1-4H3,(H,18,19)

IUPAC Name

3,5-bis(1-cyano-1-methylethyl)benzoic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-2d90d2a402d396c3ee46
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-9f686a02f1cd28775cf5
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0690000000-09e74c3de136d05b4e02
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056r-0290000000-fd3ee037151aef83a4c6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0490000000-313dc155b6e854b77e12
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03ej-0930000000-a28cf5c7dbcecbc0970b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	158.71123	predicted	DeepCCS 1.0 (2019)
[M+H]+	161.10246	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.1625	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties