CID 108764

55764-22-2

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

CC1=CC(=C(O1)C)SC(=O)C

InChI

InChI=1S/C8H10O2S/c1-5-4-8(6(2)10-5)11-7(3)9/h4H,1-3H3

InChIKey

LULNJORVPBVGRB-UHFFFAOYSA-N

Compound name

S-(2,5-dimethylfuran-3-yl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 38
Patents: 170.04015 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]+	171.04743	133.5
[M+Na]+	193.02937	143.7
[M-H]-	169.03287	139.1
[M+NH4]+	188.07397	155.8
[M+K]+	209.00331	143.2
[M+H-H2O]+	153.03741	129.2
[M+HCOO]-	215.03835	152.8
[M+CH3COO]-	229.05400	177.8
[M+Na-2H]-	191.01482	135.1
[M]+	170.03960	138.9
[M]-	170.04070	138.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe