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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 137.9
[M+Na]+ 198.05254 148.4
[M-H]- 174.05604 140.6
[M+NH4]+ 193.09714 155.8
[M+K]+ 214.02648 145.3
[M+H-H2O]+ 158.06058 126.3
[M+HCOO]- 220.06152 156.9
[M+CH3COO]- 234.07717 191.7
[M+Na-2H]- 196.03799 142.1
[M]+ 175.06277 133.5
[M]- 175.06387 133.5
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