CID 2735550

2-(2-bromo-5-chlorophenyl)acetic acid

Structural Information

Molecular Formula
C8H6BrClO2
SMILES
C1=CC(=C(C=C1Cl)CC(=O)O)Br
InChI
InChI=1S/C8H6BrClO2/c9-7-2-1-6(10)3-5(7)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
ZPSZXWVBMOMXED-UHFFFAOYSA-N
Compound name
2-(2-bromo-5-chlorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1308
Patents

247.92397 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.93125 139.3
[M+Na]+ 270.91319 152.6
[M-H]- 246.91669 144.9
[M+NH4]+ 265.95779 160.8
[M+K]+ 286.88713 139.7
[M+H-H2O]+ 230.92123 141.0
[M+HCOO]- 292.92217 155.6
[M+CH3COO]- 306.93782 186.1
[M+Na-2H]- 268.89864 145.8
[M]+ 247.92342 159.7
[M]- 247.92452 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

literature stripe

Patent stripe

patents stripe