CID 95158

32253-75-1

Structural Information

Molecular Formula
C9H8BrNO4
SMILES
C1=CC(=C(C=C1Br)C(=O)O)NCC(=O)O
InChI
InChI=1S/C9H8BrNO4/c10-5-1-2-7(11-4-8(12)13)6(3-5)9(14)15/h1-3,11H,4H2,(H,12,13)(H,14,15)
InChIKey
NGTZRRAYYJFRDA-UHFFFAOYSA-N
Compound name
5-bromo-2-(carboxymethylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

147
Patents

272.96368 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.970956 148.1
[M+Na]+ 295.952898 157.8
[M-H]- 271.956404 151.8
[M+NH4]+ 290.997503 165.9
[M+K]+ 311.926838 146.6
[M+H-H2O]+ 255.960940 147.1
[M+HCOO]- 317.961881 167.0
[M+CH3COO]- 331.977531 191.8
[M+Na-2H]- 293.938346 152.5
[M]+ 272.96313142 165.5
[M]- 272.96422858 165.5
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