CID 668199

4-(3-nitroanilino)-4-oxobut-2-enoic acid

Structural Information

Molecular Formula
C10H8N2O5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)C=CC(=O)O
InChI
InChI=1S/C10H8N2O5/c13-9(4-5-10(14)15)11-7-2-1-3-8(6-7)12(16)17/h1-6H,(H,11,13)(H,14,15)
InChIKey
MZRKEXUFISGDKS-UHFFFAOYSA-N
Compound name
4-(3-nitroanilino)-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

236.04332 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.05060 146.9
[M+Na]+ 259.03254 152.3
[M-H]- 235.03604 149.2
[M+NH4]+ 254.07714 162.3
[M+K]+ 275.00648 146.2
[M+H-H2O]+ 219.04058 145.0
[M+HCOO]- 281.04152 171.0
[M+CH3COO]- 295.05717 182.2
[M+Na-2H]- 257.01799 152.5
[M]+ 236.04277 144.3
[M]- 236.04387 144.3
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