CID 887920

5-bromo-2-hydroxyhippuric acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.96368 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.970956 148.3
[M+Na]+ 295.952898 158.1
[M-H]- 271.956404 152.0
[M+NH4]+ 290.997503 166.3
[M+K]+ 311.926838 146.9
[M+H-H2O]+ 255.960940 147.4
[M+HCOO]- 317.961881 167.3
[M+CH3COO]- 331.977531 191.2
[M+Na-2H]- 293.938346 152.7
[M]+ 272.96313142 165.6
[M]- 272.96422858 165.6
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

No patent data available for this compound.