CID 506089

Benzoic acid, 4-(acetylamino)-3-(2-amino-2-oxoethyl)-

Structural Information

Molecular Formula
C11H12N2O4
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)CC(=O)N
InChI
InChI=1S/C11H12N2O4/c1-6(14)13-9-3-2-7(11(16)17)4-8(9)5-10(12)15/h2-4H,5H2,1H3,(H2,12,15)(H,13,14)(H,16,17)
InChIKey
RLMZPGZZIDPRAX-UHFFFAOYSA-N
Compound name
4-acetamido-3-(2-amino-2-oxoethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

236.07971 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08699 150.9
[M+Na]+ 259.06893 157.0
[M-H]- 235.07243 153.0
[M+NH4]+ 254.11353 166.9
[M+K]+ 275.04287 155.4
[M+H-H2O]+ 219.07697 144.4
[M+HCOO]- 281.07791 173.1
[M+CH3COO]- 295.09356 194.6
[M+Na-2H]- 257.05438 152.0
[M]+ 236.07916 149.5
[M]- 236.08026 149.5
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

No patent data available for this compound.