CID 519806

3-(methylthio)thiophene

Structural Information

Molecular Formula

C₅H₆S₂

SMILES

CSC1=CSC=C1

InChI

InChI=1S/C5H6S2/c1-6-5-2-3-7-4-5/h2-4H,1H3

InChIKey

OTYBVBDWIKXFDO-UHFFFAOYSA-N

Compound name

3-methylsulfanylthiophene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 336
Patents: 129.99109 Da
Monoisotopic Mass: 2.1
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]+	130.99837	121.3
[M+Na]+	152.98031	131.4
[M-H]-	128.98381	125.7
[M+NH4]+	148.02491	146.1
[M+K]+	168.95425	128.8
[M+H-H2O]+	112.98835	116.9
[M+HCOO]-	174.98929	136.9
[M+CH3COO]-	189.00494	168.8
[M+Na-2H]-	150.96576	122.9
[M]+	129.99054	123.8
[M]-	129.99164	123.8

Literature stripe

literature stripe

Patent stripe

patents stripe