CID 62143

Furfuryl thiopropionate

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

CCC(=O)SCC1=CC=CO1

InChI

InChI=1S/C8H10O2S/c1-2-8(9)11-6-7-4-3-5-10-7/h3-5H,2,6H2,1H3

InChIKey

JNVPDFNCAUOOIT-UHFFFAOYSA-N

Compound name

S-(furan-2-ylmethyl) propanethioate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 219
Patents: 170.04015 Da
Monoisotopic Mass: 1.7
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]+	171.047426	135.4
[M+Na]+	193.029368	143.8
[M-H]-	169.032874	140.2
[M+NH4]+	188.073973	157.1
[M+K]+	209.003308	143.3
[M+H-H2O]+	153.037410	130.4
[M+HCOO]-	215.038351	154.7
[M+CH3COO]-	229.054001	175.5
[M+Na-2H]-	191.014816	138.1
[M]+	170.03960142	140.0
[M]-	170.04069858	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe