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

521
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

literature stripe

Patent stripe

patents stripe