CID 446324

4-(acetylamino)-3-[(hydroxyacetyl)amino]benzoic acid

Structural Information

Molecular Formula
C11H12N2O5
SMILES
CC(=O)NC1=C(C=C(C=C1)C(=O)O)NC(=O)CO
InChI
InChI=1S/C11H12N2O5/c1-6(15)12-8-3-2-7(11(17)18)4-9(8)13-10(16)5-14/h2-4,14H,5H2,1H3,(H,12,15)(H,13,16)(H,17,18)
InChIKey
CRHJDPGLFDNPOA-UHFFFAOYSA-N
Compound name
4-acetamido-3-[(2-hydroxyacetyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

20
Patents

252.07462 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.08190 153.5
[M+Na]+ 275.06384 158.9
[M-H]- 251.06734 154.7
[M+NH4]+ 270.10844 168.3
[M+K]+ 291.03778 157.5
[M+H-H2O]+ 235.07188 146.8
[M+HCOO]- 297.07282 175.0
[M+CH3COO]- 311.08847 194.5
[M+Na-2H]- 273.04929 155.2
[M]+ 252.07407 152.5
[M]- 252.07517 152.5
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