CID 71587664

Methyl 3-methyl-1-butenyl disulfide

Structural Information

Molecular Formula

C₆H₁₂S₂

SMILES

CC(C)/C=C/SSC

InChI

InChI=1S/C6H12S2/c1-6(2)4-5-8-7-3/h4-6H,1-3H3/b5-4+

InChIKey

NNYHMALQRVQTNK-SNAWJCMRSA-N

Compound name

(E)-3-methyl-1-(methyldisulfanyl)but-1-ene

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 25
Patents: 148.03804 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]+	149.045316	128.0
[M+Na]+	171.027258	135.2
[M-H]-	147.030764	128.4
[M+NH4]+	166.071863	150.1
[M+K]+	187.001198	132.4
[M+H-H2O]+	131.035300	123.1
[M+HCOO]-	193.036241	139.3
[M+CH3COO]-	207.051891	175.6
[M+Na-2H]-	169.012706	127.7
[M]+	148.03749142	130.5
[M]-	148.03858858	130.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe