CID 522108

1,3-bis(2-chloroethylthio)propane

Structural Information

Molecular Formula
C7H14Cl2S2
SMILES
C(CSCCCl)CSCCCl
InChI
InChI=1S/C7H14Cl2S2/c8-2-6-10-4-1-5-11-7-3-9/h1-7H2
InChIKey
YHRGRBPJIRKFND-UHFFFAOYSA-N
Compound name
1,3-bis(2-chloroethylsulfanyl)propane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

466
Patents

231.9914 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.998676 142.5
[M+Na]+ 254.980618 149.7
[M-H]- 230.984124 142.3
[M+NH4]+ 250.025223 162.4
[M+K]+ 270.954558 143.8
[M+H-H2O]+ 214.988660 139.5
[M+HCOO]- 276.989601 145.2
[M+CH3COO]- 291.005251 187.7
[M+Na-2H]- 252.966066 141.9
[M]+ 231.99085142 148.6
[M]- 231.99194858 148.6
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