CID 13273158

Urea, 3-(2-chloroethyl)-1-(2-((2-(3-(2-chloroethyl)-3-nitrosoureido)ethyl)dithio)ethyl)-1-nitroso-

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

No literature data available for this compound.

Patent stripe

patents stripe