CID 3048383

Propane, 1,2-bis((2-chloroethyl)thio)-

Structural Information

Molecular Formula

C₇H₁₄Cl₂S₂

SMILES

CC(CSCCCl)SCCCl

InChI

InChI=1S/C7H14Cl2S2/c1-7(11-5-3-9)6-10-4-2-8/h7H,2-6H2,1H3

InChIKey

DPROAIOXNOFXLZ-UHFFFAOYSA-N

Compound name

1,2-bis(2-chloroethylsulfanyl)propane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 231.9914 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	232.998676	142.4
[M+Na]+	254.980618	149.3
[M-H]-	230.984124	142.3
[M+NH4]+	250.025223	162.2
[M+K]+	270.954558	143.8
[M+H-H2O]+	214.988660	139.5
[M+HCOO]-	276.989601	144.1
[M+CH3COO]-	291.005251	188.4
[M+Na-2H]-	252.966066	140.9
[M]+	231.99085142	148.0
[M]-	231.99194858	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.