CID 3020242

N-(2-chloroethyl)-2-nitrobenzamide

Structural Information

Molecular Formula
C9H9ClN2O3
SMILES
C1=CC=C(C(=C1)C(=O)NCCCl)[N+](=O)[O-]
InChI
InChI=1S/C9H9ClN2O3/c10-5-6-11-9(13)7-3-1-2-4-8(7)12(14)15/h1-4H,5-6H2,(H,11,13)
InChIKey
JMTMTKFVHPTYCR-UHFFFAOYSA-N
Compound name
N-(2-chloroethyl)-2-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

228.03017 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.037446 146.4
[M+Na]+ 251.019388 153.1
[M-H]- 227.022894 149.7
[M+NH4]+ 246.063993 164.0
[M+K]+ 266.993328 145.9
[M+H-H2O]+ 211.027430 145.7
[M+HCOO]- 273.028371 167.9
[M+CH3COO]- 287.044021 183.4
[M+Na-2H]- 249.004836 153.1
[M]+ 228.02962142 146.8
[M]- 228.03071858 146.8
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