CID 4377749

1-(3-chloro-propenyl)-3-nitro-benzene

Structural Information

Molecular Formula
C9H8ClNO2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C=CCCl
InChI
InChI=1S/C9H8ClNO2/c10-6-2-4-8-3-1-5-9(7-8)11(12)13/h1-5,7H,6H2
InChIKey
VYHWMGGPQOROGN-UHFFFAOYSA-N
Compound name
1-(3-chloroprop-1-enyl)-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

197.02435 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.031626 140.3
[M+Na]+ 220.013568 148.3
[M-H]- 196.017074 143.7
[M+NH4]+ 215.058173 159.7
[M+K]+ 235.987508 140.4
[M+H-H2O]+ 180.021610 140.2
[M+HCOO]- 242.022551 161.6
[M+CH3COO]- 256.038201 176.1
[M+Na-2H]- 217.999016 147.6
[M]+ 197.02380142 140.8
[M]- 197.02489858 140.8
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

patents stripe