CID 100740

33022-00-3

Structural Information

Molecular Formula

C₇H₁₂ClN₃O₄S

SMILES

C1CS(=O)(=O)CC1NC(=O)N(CCCl)N=O

InChI

InChI=1S/C7H12ClN3O4S/c8-2-3-11(10-13)7(12)9-6-1-4-16(14,15)5-6/h6H,1-5H2,(H,9,12)

InChIKey

DGYLUCGVNBSPCO-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-(1,1-dioxothiolan-3-yl)-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 269.0237 Da
Monoisotopic Mass: -0.2
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]+	270.03098	153.1
[M+Na]+	292.01292	159.9
[M-H]-	268.01642	159.3
[M+NH4]+	287.05752	174.5
[M+K]+	307.98686	158.6
[M+H-H2O]+	252.02096	148.4
[M+HCOO]-	314.02190	171.5
[M+CH3COO]-	328.03755	199.6
[M+Na-2H]-	289.99837	156.0
[M]+	269.02315	157.8
[M]-	269.02425	157.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.