CID 149741

Ethylmethanesulfonato-cnu

Structural Information

Molecular Formula

C₆H₁₂ClN₃O₅S

SMILES

CS(=O)(=O)OCCNC(=O)N(CCCl)N=O

InChI

InChI=1S/C6H12ClN3O5S/c1-16(13,14)15-5-3-8-6(11)10(9-12)4-2-7/h2-5H2,1H3,(H,8,11)

InChIKey

DXQWOICMDIEAOK-UHFFFAOYSA-N

Compound name

2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyl methanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 273.01862 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]+	274.02590	153.7
[M+Na]+	296.00784	159.9
[M-H]-	272.01134	156.8
[M+NH4]+	291.05244	171.2
[M+K]+	311.98178	159.3
[M+H-H2O]+	256.01588	147.9
[M+HCOO]-	318.01682	171.7
[M+CH3COO]-	332.03247	202.1
[M+Na-2H]-	293.99329	158.0
[M]+	273.01807	162.3
[M]-	273.01917	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe