CID 119545

Cystemustine

Structural Information

Molecular Formula

C₆H₁₂ClN₃O₄S

SMILES

CS(=O)(=O)CCNC(=O)N(CCCl)N=O

InChI

InChI=1S/C6H12ClN3O4S/c1-15(13,14)5-3-8-6(11)10(9-12)4-2-7/h2-5H2,1H3,(H,8,11)

InChIKey

IUOVOJHLRFQQNS-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-(2-methylsulfonylethyl)-1-nitrosourea

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 39
References: 861
Patents: 257.0237 Da
Monoisotopic Mass: 0.3
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]+	258.03098	151.7
[M+Na]+	280.01292	158.2
[M-H]-	256.01642	154.9
[M+NH4]+	275.05752	170.0
[M+K]+	295.98686	157.0
[M+H-H2O]+	240.02096	146.2
[M+HCOO]-	302.02190	169.4
[M+CH3COO]-	316.03755	199.9
[M+Na-2H]-	277.99837	155.7
[M]+	257.02315	158.9
[M]-	257.02425	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe