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]+	284.04665	154.9
[M+Na]+	306.02859	160.3
[M-H]-	282.03209	160.5
[M+NH4]+	301.07319	173.9
[M+K]+	322.00253	159.0
[M+H-H2O]+	266.03663	149.9
[M+HCOO]-	328.03757	171.0
[M+CH3COO]-	342.05322	203.1
[M+Na-2H]-	304.01404	158.6
[M]+	283.03882	158.0
[M]-	283.03992	158.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.