CID 5362832

2-methyl-1-methylthio-2-butene

Structural Information

Molecular Formula

C₆H₁₂S

SMILES

C/C=C(\C)/CSC

InChI

InChI=1S/C6H12S/c1-4-6(2)5-7-3/h4H,5H2,1-3H3/b6-4+

InChIKey

PBWZEERIWACABP-GQCTYLIASA-N

Compound name

(E)-2-methyl-1-methylsulfanylbut-2-ene

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 42
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]+	117.073246	123.2
[M+Na]+	139.055188	130.6
[M-H]-	115.058694	123.9
[M+NH4]+	134.099793	146.6
[M+K]+	155.029128	129.4
[M+H-H2O]+	99.063230	118.9
[M+HCOO]-	161.064171	140.6
[M+CH3COO]-	175.079821	170.5
[M+Na-2H]-	137.040636	125.5
[M]+	116.06542142	125.1
[M]-	116.06651858	125.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe