CID 98950

Chloro(phenyl)acetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1186
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 130.6
[M+Na]+ 193.002678 138.6
[M-H]- 169.006184 133.0
[M+NH4]+ 188.047283 151.0
[M+K]+ 208.976618 135.3
[M+H-H2O]+ 153.010720 126.4
[M+HCOO]- 215.011661 148.2
[M+CH3COO]- 229.027311 174.4
[M+Na-2H]- 190.988126 136.1
[M]+ 170.01291142 131.2
[M]- 170.01400858 131.2
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