CID 21839978

1261643-24-6

Structural Information

Molecular Formula
C8H6BrClO2
SMILES
C1=CC(=C(C=C1CC(=O)O)Cl)Br
InChI
InChI=1S/C8H6BrClO2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
RMGCJLITIJXUAB-UHFFFAOYSA-N
Compound name
2-(4-bromo-3-chlorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

247.92397 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.931246 139.3
[M+Na]+ 270.913188 152.6
[M-H]- 246.916694 144.9
[M+NH4]+ 265.957793 160.8
[M+K]+ 286.887128 139.7
[M+H-H2O]+ 230.921230 141.0
[M+HCOO]- 292.922171 155.6
[M+CH3COO]- 306.937821 186.1
[M+Na-2H]- 268.898636 145.8
[M]+ 247.92342142 159.7
[M]- 247.92451858 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe