CID 97197

33022-02-5

Structural Information

Molecular Formula

C₈H₁₄ClN₃O₄S

SMILES

C1CS(=O)(=O)CCC1NC(=O)N(CCCl)N=O

InChI

InChI=1S/C8H14ClN3O4S/c9-3-4-12(11-14)8(13)10-7-1-5-17(15,16)6-2-7/h7H,1-6H2,(H,10,13)

InChIKey

MHOURTKZILVYRM-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-(1,1-dioxothian-4-yl)-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 283.03937 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]+	284.046646	154.9
[M+Na]+	306.028588	160.3
[M-H]-	282.032094	160.5
[M+NH4]+	301.073193	173.9
[M+K]+	322.002528	159.0
[M+H-H2O]+	266.036630	149.9
[M+HCOO]-	328.037571	171.0
[M+CH3COO]-	342.053221	203.1
[M+Na-2H]-	304.014036	158.6
[M]+	283.03882142	158.0
[M]-	283.03991858	158.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.