CID 6447315

5-chloro-beta,2-dinitro-styrene

Structural Information

Molecular Formula
C8H5ClN2O4
SMILES
C1=CC(=C(C=C1Cl)/C=C/[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H5ClN2O4/c9-7-1-2-8(11(14)15)6(5-7)3-4-10(12)13/h1-5H/b4-3+
InChIKey
QPOWCZYBXJVQFJ-ONEGZZNKSA-N
Compound name
4-chloro-1-nitro-2-[(E)-2-nitroethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.99379 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.00107 148.2
[M+Na]+ 250.98301 155.5
[M-H]- 226.98651 151.6
[M+NH4]+ 246.02761 164.8
[M+K]+ 266.95695 144.2
[M+H-H2O]+ 210.99105 152.4
[M+HCOO]- 272.99199 170.0
[M+CH3COO]- 287.00764 176.7
[M+Na-2H]- 248.96846 155.9
[M]+ 227.99324 147.1
[M]- 227.99434 147.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.