CID 12384916

5897-45-0

Structural Information

Molecular Formula

C₆H₁₂S

SMILES

CC(=CCSC)C

InChI

InChI=1S/C6H12S/c1-6(2)4-5-7-3/h4H,5H2,1-3H3

InChIKey

DMPDXBNHHLOMSL-UHFFFAOYSA-N

Compound name

3-methyl-1-methylsulfanylbut-2-ene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 116.06597 Da
Monoisotopic Mass: 2.4
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]+	117.07325	125.5
[M+Na]+	139.05519	136.1
[M+NH4]+	134.09979	134.9
[M+K]+	155.02913	127.9
[M-H]-	115.05869	126.0
[M+Na-2H]-	137.04064	129.1
[M]+	116.06542	127.6
[M]-	116.06652	127.6

Literature stripe

literature stripe

Patent stripe

patents stripe