CID 98370

3-(1-cyanoethyl)benzoic acid

Structural Information

Molecular Formula
C10H9NO2
SMILES
CC(C#N)C1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)
InChIKey
IRYIYPWRXROPSX-UHFFFAOYSA-N
Compound name
3-(1-cyanoethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

150
Patents

175.06332 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 139.7
[M+Na]+ 198.05254 149.1
[M-H]- 174.05604 142.0
[M+NH4]+ 193.09714 157.2
[M+K]+ 214.02648 146.3
[M+H-H2O]+ 158.06058 127.8
[M+HCOO]- 220.06152 157.8
[M+CH3COO]- 234.07717 191.4
[M+Na-2H]- 196.03799 143.3
[M]+ 175.06277 134.3
[M]- 175.06387 134.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe