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

23
Patents

197.02435 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03163 140.3
[M+Na]+ 220.01357 148.3
[M-H]- 196.01707 143.7
[M+NH4]+ 215.05817 159.7
[M+K]+ 235.98751 140.4
[M+H-H2O]+ 180.02161 140.2
[M+HCOO]- 242.02255 161.6
[M+CH3COO]- 256.03820 176.1
[M+Na-2H]- 217.99902 147.6
[M]+ 197.02380 140.8
[M]- 197.02490 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