CID 53440132

4-bromo-2-(carboxymethyl)benzoic acid

Structural Information

Molecular Formula
C9H7BrO4
SMILES
C1=CC(=C(C=C1Br)CC(=O)O)C(=O)O
InChI
InChI=1S/C9H7BrO4/c10-6-1-2-7(9(13)14)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKey
WDKVNGVXRHWUEQ-UHFFFAOYSA-N
Compound name
4-bromo-2-(carboxymethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

257.95276 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.960036 144.3
[M+Na]+ 280.941978 155.2
[M-H]- 256.945484 148.3
[M+NH4]+ 275.986583 163.3
[M+K]+ 296.915918 144.2
[M+H-H2O]+ 240.950020 144.4
[M+HCOO]- 302.950961 162.5
[M+CH3COO]- 316.966611 187.0
[M+Na-2H]- 278.927426 148.6
[M]+ 257.95221142 162.6
[M]- 257.95330858 162.6
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