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

65
Patents

257.95276 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.96004 144.3
[M+Na]+ 280.94198 155.2
[M-H]- 256.94548 148.3
[M+NH4]+ 275.98658 163.3
[M+K]+ 296.91592 144.2
[M+H-H2O]+ 240.95002 144.4
[M+HCOO]- 302.95096 162.5
[M+CH3COO]- 316.96661 187.0
[M+Na-2H]- 278.92743 148.6
[M]+ 257.95221 162.6
[M]- 257.95331 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