CID 120341

1-chloro-4-(2-nitro-1-propen-1-yl)benzene

Structural Information

Molecular Formula
C9H8ClNO2
SMILES
CC(=CC1=CC=C(C=C1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C9H8ClNO2/c1-7(11(12)13)6-8-2-4-9(10)5-3-8/h2-6H,1H3
InChIKey
ABSQKQKOEFDZTI-UHFFFAOYSA-N
Compound name
1-chloro-4-(2-nitroprop-1-enyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

24
Patents

197.02435 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.03163 139.6
[M+Na]+ 220.01357 147.4
[M-H]- 196.01707 143.1
[M+NH4]+ 215.05817 159.0
[M+K]+ 235.98751 139.9
[M+H-H2O]+ 180.02161 139.7
[M+HCOO]- 242.02255 160.0
[M+CH3COO]- 256.03820 176.7
[M+Na-2H]- 217.99902 145.8
[M]+ 197.02380 139.5
[M]- 197.02490 139.5
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