CID 22732

2-chloroethyl-n-nitrosourethane

Structural Information

Molecular Formula

C₅H₉ClN₂O₃

SMILES

CCOC(=O)N(CCCl)N=O

InChI

InChI=1S/C5H9ClN2O3/c1-2-11-5(9)8(7-10)4-3-6/h2-4H2,1H3

InChIKey

NFCXERZWGPTYNW-UHFFFAOYSA-N

Compound name

ethyl N-(2-chloroethyl)-N-nitrosocarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 180.03017 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	181.03745	134.1
[M+Na]+	203.01939	141.8
[M-H]-	179.02289	137.4
[M+NH4]+	198.06399	155.7
[M+K]+	218.99333	142.5
[M+H-H2O]+	163.02743	129.3
[M+HCOO]-	225.02837	158.0
[M+CH3COO]-	239.04402	187.5
[M+Na-2H]-	201.00484	140.3
[M]+	180.02962	140.6
[M]-	180.03072	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe