CID 97505

33022-04-7

Structural Information

Molecular Formula

C₇H₁₂ClN₃O₂S₂

SMILES

C1C(CSCS1)NC(=O)N(CCCl)N=O

InChI

InChI=1S/C7H12ClN3O2S2/c8-1-2-11(10-13)7(12)9-6-3-14-5-15-4-6/h6H,1-5H2,(H,9,12)

InChIKey

LONJSZKHAGAXPS-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-(1,3-dithian-5-yl)-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 269.00595 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]+	270.01323	153.6
[M+Na]+	291.99517	157.2
[M-H]-	267.99867	158.3
[M+NH4]+	287.03977	171.0
[M+K]+	307.96911	154.2
[M+H-H2O]+	252.00321	147.3
[M+HCOO]-	314.00415	163.1
[M+CH3COO]-	328.01980	201.1
[M+Na-2H]-	289.98062	154.9
[M]+	269.00540	154.7
[M]-	269.00650	154.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.