CID 446366

4-(acetylamino)-5-amino-3-hydroxybenzoic acid

Structural Information

Molecular Formula
C9H10N2O4
SMILES
CC(=O)NC1=C(C=C(C=C1O)C(=O)O)N
InChI
InChI=1S/C9H10N2O4/c1-4(12)11-8-6(10)2-5(9(14)15)3-7(8)13/h2-3,13H,10H2,1H3,(H,11,12)(H,14,15)
InChIKey
CALDTVBHJMBRTM-UHFFFAOYSA-N
Compound name
4-acetamido-3-amino-5-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

24
Patents

210.06406 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07134 143.1
[M+Na]+ 233.05328 150.5
[M-H]- 209.05678 144.5
[M+NH4]+ 228.09788 159.9
[M+K]+ 249.02722 148.6
[M+H-H2O]+ 193.06132 137.2
[M+HCOO]- 255.06226 165.2
[M+CH3COO]- 269.07791 187.5
[M+Na-2H]- 231.03873 145.2
[M]+ 210.06351 140.8
[M]- 210.06461 140.8
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