CID 5352908

1-propenyl propyl disulfide

Structural Information

Molecular Formula

C₆H₁₂S₂

SMILES

CCCSS/C=C\C

InChI

InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3,5H,4,6H2,1-2H3/b5-3-

InChIKey

AAPBYIVJOWCMGH-HYXAFXHYSA-N

Compound name

1-[[(Z)-prop-1-enyl]disulfanyl]propane

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 2
References: 461
Patents: 148.03804 Da
Monoisotopic Mass: 2.5
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]+	149.045316	127.5
[M+Na]+	171.027258	135.1
[M-H]-	147.030764	127.9
[M+NH4]+	166.071863	149.7
[M+K]+	187.001198	131.8
[M+H-H2O]+	131.035300	122.7
[M+HCOO]-	193.036241	140.0
[M+CH3COO]-	207.051891	174.9
[M+Na-2H]-	169.012706	128.2
[M]+	148.03749142	130.7
[M]-	148.03858858	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe