CID 15880

4-chlorophenylacetic acid

Structural Information

Molecular Formula
C8H7ClO2
SMILES
C1=CC(=CC=C1CC(=O)O)Cl
InChI
InChI=1S/C8H7ClO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
CDPKJZJVTHSESZ-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

20
References

4780
Patents

170.01346 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.020736 130.0
[M+Na]+ 193.002678 139.2
[M-H]- 169.006184 132.7
[M+NH4]+ 188.047283 150.8
[M+K]+ 208.976618 135.5
[M+H-H2O]+ 153.010720 126.0
[M+HCOO]- 215.011661 148.6
[M+CH3COO]- 229.027311 174.6
[M+Na-2H]- 190.988126 136.0
[M]+ 170.01291142 131.6
[M]- 170.01400858 131.6
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