CID 5464653

Chembl111756

Structural Information

Molecular Formula
C9H7N3O8
SMILES
CC(=O)NC1=CC(=C(C(=C1O)[N+](=O)[O-])C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O8/c1-3(13)10-4-2-5(11(17)18)6(9(15)16)7(8(4)14)12(19)20/h2,14H,1H3,(H,10,13)(H,15,16)
InChIKey
WPCARQWRKAHVHE-UHFFFAOYSA-N
Compound name
4-acetamido-3-hydroxy-2,6-dinitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

285.02332 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.03060 152.4
[M+Na]+ 308.01254 157.7
[M-H]- 284.01604 154.0
[M+NH4]+ 303.05714 180.5
[M+K]+ 323.98648 148.6
[M+H-H2O]+ 268.02058 154.8
[M+HCOO]- 330.02152 190.4
[M+CH3COO]- 344.03717 186.1
[M+Na-2H]- 305.99799 158.4
[M]+ 285.02277 149.0
[M]- 285.02387 149.0
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