CID 78076

5-acetamido-2-nitrobenzoic acid

Structural Information

Molecular Formula
C9H8N2O5
SMILES
CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
InChIKey
ZSHFMOUMOUOGKI-UHFFFAOYSA-N
Compound name
5-acetamido-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

77
Patents

224.04332 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.05060 144.1
[M+Na]+ 247.03254 154.4
[M+NH4]+ 242.07714 149.6
[M+K]+ 263.00648 154.1
[M-H]- 223.03604 145.2
[M+Na-2H]- 245.01799 147.9
[M]+ 224.04277 145.3
[M]- 224.04387 145.3
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