CID 127547

Ditiomustine

Structural Information

Molecular Formula
C10H18Cl2N6O4S2
SMILES
C(CSSCCNC(=O)N(CCCl)N=O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C10H18Cl2N6O4S2/c11-1-5-17(15-21)9(19)13-3-7-23-24-8-4-14-10(20)18(16-22)6-2-12/h1-8H2,(H,13,19)(H,14,20)
InChIKey
XWPCYYOZOJKYKQ-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[2-[2-[[2-chloroethyl(nitroso)carbamoyl]amino]ethyldisulfanyl]ethyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

29
References

439
Patents

420.0208 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.028076 189.2
[M+Na]+ 443.010018 190.4
[M-H]- 419.013524 192.9
[M+NH4]+ 438.054623 201.1
[M+K]+ 458.983958 187.8
[M+H-H2O]+ 403.018060 181.7
[M+HCOO]- 465.019001 199.6
[M+CH3COO]- 479.034651 239.1
[M+Na-2H]- 440.995466 189.7
[M]+ 420.02025142 199.0
[M]- 420.02134858 199.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe