CID 14412548

R-1-propenyl 1-propanesulfinothioate

Structural Information

Molecular Formula

C₆H₁₂OS₂

SMILES

CCCS(=O)S/C=C\C

InChI

InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h3,5H,4,6H2,1-2H3/b5-3-

InChIKey

XLVMWOFYTFNDKM-HYXAFXHYSA-N

Compound name

1-[(Z)-prop-1-enyl]sulfanylsulfinylpropane

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 6
Patents: 164.03296 Da
Monoisotopic Mass: 1.5
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]+	165.040236	131.6
[M+Na]+	187.022178	138.9
[M-H]-	163.025684	131.8
[M+NH4]+	182.066783	152.8
[M+K]+	202.996118	135.7
[M+H-H2O]+	147.030220	126.5
[M+HCOO]-	209.031161	143.3
[M+CH3COO]-	223.046811	176.6
[M+Na-2H]-	185.007626	131.3
[M]+	164.03241142	134.8
[M]-	164.03350858	134.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe