CID 13035152

1-(1-chloroethyl)-3-nitrobenzene

Structural Information

Molecular Formula
C8H8ClNO2
SMILES
CC(C1=CC(=CC=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C8H8ClNO2/c1-6(9)7-3-2-4-8(5-7)10(11)12/h2-6H,1H3
InChIKey
QRWUNNJGVSGUAF-UHFFFAOYSA-N
Compound name
1-(1-chloroethyl)-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

185.02435 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03163 135.5
[M+Na]+ 208.01357 143.4
[M-H]- 184.01707 139.2
[M+NH4]+ 203.05817 155.4
[M+K]+ 223.98751 136.7
[M+H-H2O]+ 168.02161 135.7
[M+HCOO]- 230.02255 156.0
[M+CH3COO]- 244.03820 175.4
[M+Na-2H]- 205.99902 142.3
[M]+ 185.02380 135.8
[M]- 185.02490 135.8
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