CID 90801

Bis(2-chloropropyl)sulfide

Structural Information

Molecular Formula
C6H12Cl2S
SMILES
CC(CSCC(C)Cl)Cl
InChI
InChI=1S/C6H12Cl2S/c1-5(7)3-9-4-6(2)8/h5-6H,3-4H2,1-2H3
InChIKey
AQHTWLYIOSPNMG-UHFFFAOYSA-N
Compound name
2-chloro-1-(2-chloropropylsulfanyl)propane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

186.00368 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.01096 134.2
[M+Na]+ 208.99290 141.8
[M-H]- 184.99640 134.4
[M+NH4]+ 204.03750 155.9
[M+K]+ 224.96684 138.0
[M+H-H2O]+ 169.00094 131.8
[M+HCOO]- 231.00188 141.0
[M+CH3COO]- 245.01753 181.6
[M+Na-2H]- 206.97835 134.5
[M]+ 186.00313 138.6
[M]- 186.00423 138.6
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