CID 23084810

2-cyanomethyl-5-methylbenzoic acid

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

CC1=CC(=C(C=C1)CC#N)C(=O)O

InChI

InChI=1S/C10H9NO2/c1-7-2-3-8(4-5-11)9(6-7)10(12)13/h2-3,6H,4H2,1H3,(H,12,13)

InChIKey

LYBVAXQPUFFPSQ-UHFFFAOYSA-N

Compound name

2-(cyanomethyl)-5-methylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 175.06332 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	176.07060	136.9
[M+Na]+	198.05254	148.8
[M+NH4]+	193.09714	141.3
[M+K]+	214.02648	140.2
[M-H]-	174.05604	130.9
[M+Na-2H]-	196.03799	140.3
[M]+	175.06277	136.0
[M]-	175.06387	136.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe