CID 446326

4-acetamido-3-[(2-aminoacetyl)amino]benzoic acid

Structural Information

Molecular Formula
C11H13N3O4
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)NC(=O)CN
InChI
InChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKey
FJGXEWVOOHZQDN-UHFFFAOYSA-N
Compound name
4-acetamido-3-[(2-aminoacetyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

251.0906 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.09788 155.0
[M+Na]+ 274.07982 160.1
[M-H]- 250.08332 157.0
[M+NH4]+ 269.12442 169.9
[M+K]+ 290.05376 158.7
[M+H-H2O]+ 234.08786 147.8
[M+HCOO]- 296.08880 178.1
[M+CH3COO]- 310.10445 199.5
[M+Na-2H]- 272.06527 156.3
[M]+ 251.09005 152.6
[M]- 251.09115 152.6
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