CID 3053586

Bis(2-(bis(2-chloroethyl)amino)ethyl)sulfide hydrochloride

Structural Information

Molecular Formula
C12H24Cl4N2S
SMILES
C(CSCCN(CCCl)CCCl)N(CCCl)CCCl
InChI
InChI=1S/C12H24Cl4N2S/c13-1-5-17(6-2-14)9-11-19-12-10-18(7-3-15)8-4-16/h1-12H2
InChIKey
WCQBNZQWZCAKII-UHFFFAOYSA-N
Compound name
2-[2-[bis(2-chloroethyl)amino]ethylsulfanyl]-N,N-bis(2-chloroethyl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.04144 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.04872 182.8
[M+Na]+ 391.03066 186.2
[M-H]- 367.03416 181.7
[M+NH4]+ 386.07526 197.2
[M+K]+ 407.00460 180.9
[M+H-H2O]+ 351.03870 179.0
[M+HCOO]- 413.03964 181.7
[M+CH3COO]- 427.05529 222.6
[M+Na-2H]- 389.01611 179.1
[M]+ 368.04089 189.8
[M]- 368.04199 189.8
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.