CID 8374

2-chlorobenzoic acid

Structural Information

Molecular Formula
C7H5ClO2
SMILES
C1=CC=C(C(=C1)C(=O)O)Cl
InChI
InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
InChIKey
IKCLCGXPQILATA-UHFFFAOYSA-N
Compound name
2-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

112
References

47405
Patents

155.9978 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.005076 125.2
[M+Na]+ 178.987018 134.9
[M-H]- 154.990524 128.1
[M+NH4]+ 174.031623 146.6
[M+K]+ 194.960958 131.5
[M+H-H2O]+ 138.995060 121.4
[M+HCOO]- 200.996001 144.2
[M+CH3COO]- 215.011651 171.6
[M+Na-2H]- 176.972466 131.8
[M]+ 155.99725142 126.5
[M]- 155.99834858 126.5
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