CID 518918

1,4-bis(2-chloroethylthio)-n-butane

Structural Information

Molecular Formula
C8H16Cl2S2
SMILES
C(CCSCCCl)CSCCCl
InChI
InChI=1S/C8H16Cl2S2/c9-3-7-11-5-1-2-6-12-8-4-10/h1-8H2
InChIKey
AYSIRJGVBLMLAS-UHFFFAOYSA-N
Compound name
1,4-bis(2-chloroethylsulfanyl)butane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

444
Patents

246.00705 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.01433 146.6
[M+Na]+ 268.99627 153.5
[M-H]- 244.99977 146.2
[M+NH4]+ 264.04087 166.0
[M+K]+ 284.97021 147.3
[M+H-H2O]+ 229.00431 143.4
[M+HCOO]- 291.00525 149.1
[M+CH3COO]- 305.02090 190.6
[M+Na-2H]- 266.98172 145.6
[M]+ 246.00650 153.1
[M]- 246.00760 153.1
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.