CID 16217438

Ethyl 5-bromo-2-hydroxyhippurate

Structural Information

Molecular Formula
C11H12BrNO4
SMILES
CCOC(=O)CNC(=O)C1=C(C=CC(=C1)Br)O
InChI
InChI=1S/C11H12BrNO4/c1-2-17-10(15)6-13-11(16)8-5-7(12)3-4-9(8)14/h3-5,14H,2,6H2,1H3,(H,13,16)
InChIKey
GHPDPQUSAOYQBQ-UHFFFAOYSA-N
Compound name
ethyl 2-[(5-bromo-2-hydroxybenzoyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.99496 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.00224 156.8
[M+Na]+ 323.98418 166.4
[M-H]- 299.98768 161.6
[M+NH4]+ 319.02878 174.5
[M+K]+ 339.95812 155.6
[M+H-H2O]+ 283.99222 155.5
[M+HCOO]- 345.99316 176.7
[M+CH3COO]- 360.00881 198.4
[M+Na-2H]- 321.96963 160.8
[M]+ 300.99441 176.6
[M]- 300.99551 176.6
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.