CID 10374725

5-cyano-2-methylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
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 133.9
[M+Na]+ 184.03690 144.7
[M-H]- 160.04040 136.7
[M+NH4]+ 179.08150 152.3
[M+K]+ 200.01084 141.9
[M+H-H2O]+ 144.04494 122.4
[M+HCOO]- 206.04588 153.2
[M+CH3COO]- 220.06153 189.0
[M+Na-2H]- 182.02235 138.6
[M]+ 161.04713 129.1
[M]- 161.04823 129.1
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