CID 4210951

264218-23-7

Structural Information

Molecular Formula
C16H10ClN3O5
SMILES
C1=CC=C(C(=C1)C2=C(C(=O)NC2=O)NC3=CC(=C(C=C3)O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H10ClN3O5/c17-10-7-8(5-6-12(10)21)18-14-13(15(22)19-16(14)23)9-3-1-2-4-11(9)20(24)25/h1-7,21H,(H2,18,19,22,23)
InChIKey
PQCXVIPXISBFPN-UHFFFAOYSA-N
Compound name
3-(3-chloro-4-hydroxyanilino)-4-(2-nitrophenyl)pyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

140
References

919
Patents

359.03088 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.03816 178.4
[M+Na]+ 382.02010 185.9
[M-H]- 358.02360 185.2
[M+NH4]+ 377.06470 189.5
[M+K]+ 397.99404 175.4
[M+H-H2O]+ 342.02814 175.2
[M+HCOO]- 404.02908 196.4
[M+CH3COO]- 418.04473 203.6
[M+Na-2H]- 380.00555 181.3
[M]+ 359.03033 177.1
[M]- 359.03143 177.1
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