CID 3364665

4-acetamido-3-hydroxy-5-nitrobenzoic acid

Structural Information

Molecular Formula
C9H8N2O6
SMILES
CC(=O)NC1=C(C=C(C=C1O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)
InChIKey
JIDRTCHFBHJIDG-UHFFFAOYSA-N
Compound name
4-acetamido-3-hydroxy-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

13
Patents

240.03824 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.045516 144.5
[M+Na]+ 263.027458 151.1
[M-H]- 239.030964 146.2
[M+NH4]+ 258.072063 159.5
[M+K]+ 279.001398 145.8
[M+H-H2O]+ 223.035500 143.1
[M+HCOO]- 285.036441 167.3
[M+CH3COO]- 299.052091 183.1
[M+Na-2H]- 261.012906 149.1
[M]+ 240.03769142 142.6
[M]- 240.03878858 142.6
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