CID 46064

63982-14-9

Structural Information

Molecular Formula

C₄H₇ClN₂O₃

SMILES

CN(C(=O)OCCCl)N=O

InChI

InChI=1S/C4H7ClN2O3/c1-7(6-9)4(8)10-3-2-5/h2-3H2,1H3

InChIKey

AJDIYMCQSLSEAC-UHFFFAOYSA-N

Compound name

2-chloroethyl N-methyl-N-nitrosocarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 166.01453 Da
Monoisotopic Mass: 0.4
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]+	167.02181	129.4
[M+Na]+	189.00375	137.5
[M-H]-	165.00725	132.9
[M+NH4]+	184.04835	151.6
[M+K]+	204.97769	138.4
[M+H-H2O]+	149.01179	124.8
[M+HCOO]-	211.01273	153.6
[M+CH3COO]-	225.02838	184.5
[M+Na-2H]-	186.98920	136.1
[M]+	166.01398	135.5
[M]-	166.01508	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.