CID 337221

Brn 5773848

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.0208 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.02808 189.2
[M+Na]+ 443.01002 190.4
[M-H]- 419.01352 192.9
[M+NH4]+ 438.05462 201.1
[M+K]+ 458.98396 187.8
[M+H-H2O]+ 403.01806 181.7
[M+HCOO]- 465.01900 199.6
[M+CH3COO]- 479.03465 239.1
[M+Na-2H]- 440.99547 189.7
[M]+ 420.02025 199.0
[M]- 420.02135 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.