CID 15875

3-cyanobenzoic acid

Structural Information

Molecular Formula
C8H5NO2
SMILES
C1=CC(=CC(=C1)C(=O)O)C#N
InChI
InChI=1S/C8H5NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,(H,10,11)
InChIKey
GYLKKXHEIIFTJH-UHFFFAOYSA-N
Compound name
3-cyanobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

3522
Patents

147.03203 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.03931 130.6
[M+Na]+ 170.02125 141.0
[M-H]- 146.02475 133.1
[M+NH4]+ 165.06585 149.2
[M+K]+ 185.99519 138.2
[M+H-H2O]+ 130.02929 119.0
[M+HCOO]- 192.03023 150.1
[M+CH3COO]- 206.04588 185.2
[M+Na-2H]- 168.00670 136.3
[M]+ 147.03148 125.1
[M]- 147.03258 125.1
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