CID 15959105

(3z)-3-[(2,4-dichlorophenyl)methylene]-4-nitro-isobenzofuran-1-one

Structural Information

Molecular Formula
C15H7Cl2NO4
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])/C(=C/C3=C(C=C(C=C3)Cl)Cl)/OC2=O
InChI
InChI=1S/C15H7Cl2NO4/c16-9-5-4-8(11(17)7-9)6-13-14-10(15(19)22-13)2-1-3-12(14)18(20)21/h1-7H/b13-6-
InChIKey
MITXMRYZDXWXDM-MLPAPPSSSA-N
Compound name
(3Z)-3-[(2,4-dichlorophenyl)methylidene]-4-nitro-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.97522 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.98250 176.0
[M+Na]+ 357.96444 185.9
[M-H]- 333.96794 183.8
[M+NH4]+ 353.00904 191.7
[M+K]+ 373.93838 176.5
[M+H-H2O]+ 317.97248 175.4
[M+HCOO]- 379.97342 189.8
[M+CH3COO]- 393.98907 200.2
[M+Na-2H]- 355.94989 179.7
[M]+ 334.97467 179.7
[M]- 334.97577 179.7
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.