CID 5702314

1-chloro-3-(2-nitrovinyl)benzene

Structural Information

Molecular Formula
C8H6ClNO2
SMILES
C1=CC(=CC(=C1)Cl)/C=C/[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO2/c9-8-3-1-2-7(6-8)4-5-10(11)12/h1-6H/b5-4+
InChIKey
GXQRAWTWDNHGBS-SNAWJCMRSA-N
Compound name
1-chloro-3-[(E)-2-nitroethenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

91
Patents

183.00871 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.015986 135.3
[M+Na]+ 205.997928 143.8
[M-H]- 182.001434 139.0
[M+NH4]+ 201.042533 155.3
[M+K]+ 221.971868 136.1
[M+H-H2O]+ 166.005970 135.5
[M+HCOO]- 228.006911 157.0
[M+CH3COO]- 242.022561 173.0
[M+Na-2H]- 203.983376 143.3
[M]+ 183.00816142 135.5
[M]- 183.00925858 135.5
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