CID 71587372

2-tetrahydrofurfuryl 2-mercaptopropionate

Structural Information

Molecular Formula

C₈H₁₄O₃S

SMILES

CC(C(=O)OCC1CCCO1)S

InChI

InChI=1S/C8H14O3S/c1-6(12)8(9)11-5-7-3-2-4-10-7/h6-7,12H,2-5H2,1H3

InChIKey

GPTNPEYKJNADPL-UHFFFAOYSA-N

Compound name

oxolan-2-ylmethyl 2-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 26
Patents: 190.06636 Da
Monoisotopic Mass: 1.2
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]+	191.073636	142.7
[M+Na]+	213.055578	148.4
[M-H]-	189.059084	146.6
[M+NH4]+	208.100183	163.1
[M+K]+	229.029518	149.4
[M+H-H2O]+	173.063620	137.7
[M+HCOO]-	235.064561	158.2
[M+CH3COO]-	249.080211	179.1
[M+Na-2H]-	211.041026	142.5
[M]+	190.06581142	145.2
[M]-	190.06690858	145.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe