CID 11819339

4-cyano-2-methylbenzoic acid

Structural Information

Molecular Formula
C9H7NO2
SMILES
CC1=C(C=CC(=C1)C#N)C(=O)O
InChI
InChI=1S/C9H7NO2/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4H,1H3,(H,11,12)
InChIKey
NIDKGLRXRBFGEN-UHFFFAOYSA-N
Compound name
4-cyano-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

329
Patents

161.04768 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 132.9
[M+Na]+ 184.03690 144.9
[M+NH4]+ 179.08150 137.3
[M+K]+ 200.01084 136.6
[M-H]- 160.04040 126.9
[M+Na-2H]- 182.02235 136.5
[M]+ 161.04713 132.0
[M]- 161.04823 132.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe