CID 5841110

1-(2-chlorophenyl)-2-nitropropene

Structural Information

Molecular Formula
C9H8ClNO2
SMILES
C/C(=C\C1=CC=CC=C1Cl)/[N+](=O)[O-]
InChI
InChI=1S/C9H8ClNO2/c1-7(11(12)13)6-8-4-2-3-5-9(8)10/h2-6H,1H3/b7-6+
InChIKey
FCXHCITVQOIVMI-VOTSOKGWSA-N
Compound name
1-chloro-2-[(E)-2-nitroprop-1-enyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

197.02435 Da
Monoisotopic Mass

2.8
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

literature stripe

Patent stripe

patents stripe