CID 53425827

103527-75-9

Structural Information

Molecular Formula

C₉H₁₂S

SMILES

CCC=CC1=C(C=CS1)C

InChI

InChI=1S/C9H12S/c1-3-4-5-9-8(2)6-7-10-9/h4-7H,3H2,1-2H3

InChIKey

DMGQTXKANDYDDT-UHFFFAOYSA-N

Compound name

2-but-1-enyl-3-methylthiophene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 152.06598 Da
Monoisotopic Mass: 3.4
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]+	153.07326	131.7
[M+Na]+	175.05520	141.0
[M-H]-	151.05870	136.0
[M+NH4]+	170.09980	155.9
[M+K]+	191.02914	138.0
[M+H-H2O]+	135.06324	126.9
[M+HCOO]-	197.06418	152.0
[M+CH3COO]-	211.07983	175.1
[M+Na-2H]-	173.04065	133.4
[M]+	152.06543	134.3
[M]-	152.06653	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe