CID 15959079

Chembl378545

Structural Information

Molecular Formula
C15H8ClNO4
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])/C(=C/C3=CC=C(C=C3)Cl)/OC2=O
InChI
InChI=1S/C15H8ClNO4/c16-10-6-4-9(5-7-10)8-13-14-11(15(18)21-13)2-1-3-12(14)17(19)20/h1-8H/b13-8-
InChIKey
IXQGWTINZVQQNL-JYRVWZFOSA-N
Compound name
(3Z)-3-[(4-chlorophenyl)methylidene]-4-nitro-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.0142 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.02148 167.2
[M+Na]+ 324.00342 176.4
[M-H]- 300.00692 175.8
[M+NH4]+ 319.04802 183.7
[M+K]+ 339.97736 167.7
[M+H-H2O]+ 284.01146 165.9
[M+HCOO]- 346.01240 186.4
[M+CH3COO]- 360.02805 194.6
[M+Na-2H]- 321.98887 172.7
[M]+ 301.01365 169.2
[M]- 301.01475 169.2
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

No patent data available for this compound.