CID 3021902

Ls-3114

Structural Information

Molecular Formula

C₇H₁₆ClN₃O₃S

SMILES

CN(C)S(=O)(=O)CCNC(=O)NCCCl

InChI

InChI=1S/C7H16ClN3O3S/c1-11(2)15(13,14)6-5-10-7(12)9-4-3-8/h3-6H2,1-2H3,(H2,9,10,12)

InChIKey

RUIGAHCLEIQCRC-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-[2-(dimethylsulfamoyl)ethyl]urea

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 4
Patents: 257.0601 Da
Monoisotopic Mass: -0.8
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]+	258.06738	154.8
[M+Na]+	280.04932	160.2
[M-H]-	256.05282	156.3
[M+NH4]+	275.09392	172.5
[M+K]+	296.02326	158.1
[M+H-H2O]+	240.05736	149.4
[M+HCOO]-	302.05830	170.2
[M+CH3COO]-	316.07395	199.2
[M+Na-2H]-	278.03477	157.6
[M]+	257.05955	159.7
[M]-	257.06065	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe