CID 97183

Nsc103534

Structural Information

Molecular Formula

C₈H₁₄ClN₃O₂S

SMILES

C1CSCCC1NC(=O)N(CCCl)N=O

InChI

InChI=1S/C8H14ClN3O2S/c9-3-4-12(11-14)8(13)10-7-1-5-15-6-2-7/h7H,1-6H2,(H,10,13)

InChIKey

XPJOIOLIBUKQBN-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-1-nitroso-3-(thian-4-yl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 251.04953 Da
Monoisotopic Mass: 2.1
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]+	252.05681	153.1
[M+Na]+	274.03875	156.7
[M-H]-	250.04225	158.3
[M+NH4]+	269.08335	171.4
[M+K]+	290.01269	155.1
[M+H-H2O]+	234.04679	146.7
[M+HCOO]-	296.04773	168.4
[M+CH3COO]-	310.06338	199.6
[M+Na-2H]-	272.02420	155.3
[M]+	251.04898	154.0
[M]-	251.05008	154.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.