CID 447

3-chlorobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
7
Annotation Hits

173
References

44767
Patents

155.9978 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.00508 125.2
[M+Na]+ 178.98702 134.9
[M-H]- 154.99052 128.1
[M+NH4]+ 174.03162 146.6
[M+K]+ 194.96096 131.5
[M+H-H2O]+ 138.99506 121.4
[M+HCOO]- 200.99600 144.2
[M+CH3COO]- 215.01165 171.6
[M+Na-2H]- 176.97247 131.8
[M]+ 155.99725 126.5
[M]- 155.99835 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