CID 41505

55661-43-3

Structural Information

Molecular Formula
C9H8ClN3O5
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OC(=O)N(CCCl)N=O
InChI
InChI=1S/C9H8ClN3O5/c10-5-6-12(11-15)9(14)18-8-3-1-7(2-4-8)13(16)17/h1-4H,5-6H2
InChIKey
DAJARBUJEJVGDQ-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) N-(2-chloroethyl)-N-nitrosocarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

273.01526 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.02254 154.2
[M+Na]+ 296.00448 160.4
[M-H]- 272.00798 160.3
[M+NH4]+ 291.04908 170.6
[M+K]+ 311.97842 156.1
[M+H-H2O]+ 256.01252 152.2
[M+HCOO]- 318.01346 179.2
[M+CH3COO]- 332.02911 197.0
[M+Na-2H]- 293.98993 161.4
[M]+ 273.01471 158.8
[M]- 273.01581 158.8
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