CID 45201

Methylbis(beta-chloroethylthioethyl)amine hydrochloride

Structural Information

Molecular Formula
C9H19Cl2NS2
SMILES
CN(CCSCCCl)CCSCCCl
InChI
InChI=1S/C9H19Cl2NS2/c1-12(4-8-13-6-2-10)5-9-14-7-3-11/h2-9H2,1H3
InChIKey
OVNRYVJDJHFWOL-UHFFFAOYSA-N
Compound name
2-(2-chloroethylsulfanyl)-N-[2-(2-chloroethylsulfanyl)ethyl]-N-methylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.0336 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.04088 155.7
[M+Na]+ 298.02282 161.3
[M-H]- 274.02632 156.4
[M+NH4]+ 293.06742 174.2
[M+K]+ 313.99676 155.9
[M+H-H2O]+ 258.03086 151.6
[M+HCOO]- 320.03180 159.1
[M+CH3COO]- 334.04745 201.1
[M+Na-2H]- 296.00827 154.1
[M]+ 275.03305 163.1
[M]- 275.03415 163.1
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.