CID 22174776

3-(2-cyanoethyl)benzoic acid

Structural Information

Molecular Formula
C10H9NO2
SMILES
C1=CC(=CC(=C1)C(=O)O)CCC#N
InChI
InChI=1S/C10H9NO2/c11-6-2-4-8-3-1-5-9(7-8)10(12)13/h1,3,5,7H,2,4H2,(H,12,13)
InChIKey
IDVULTCAKXMTQY-UHFFFAOYSA-N
Compound name
3-(2-cyanoethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

175.06332 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 138.6
[M+Na]+ 198.05254 148.2
[M-H]- 174.05604 140.8
[M+NH4]+ 193.09714 156.2
[M+K]+ 214.02648 145.0
[M+H-H2O]+ 158.06058 126.7
[M+HCOO]- 220.06152 157.6
[M+CH3COO]- 234.07717 190.6
[M+Na-2H]- 196.03799 143.4
[M]+ 175.06277 133.8
[M]- 175.06387 133.8
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

No patent data available for this compound.