CID 526192

3-mercaptopropyl acetate

Structural Information

Molecular Formula

C₅H₁₀O₂S

SMILES

CC(=O)OCCCS

InChI

InChI=1S/C5H10O2S/c1-5(6)7-3-2-4-8/h8H,2-4H2,1H3

InChIKey

FVSBSLZVZIYRRO-UHFFFAOYSA-N

Compound name

3-sulfanylpropyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 85
Patents: 134.04015 Da
Monoisotopic Mass: 1.0
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]+	135.04743	127.6
[M+Na]+	157.02937	137.4
[M+NH4]+	152.07397	135.9
[M+K]+	173.00331	130.4
[M-H]-	133.03287	127.0
[M+Na-2H]-	155.01482	130.5
[M]+	134.03960	129.1
[M]-	134.04070	129.1

Literature stripe

literature stripe

Patent stripe

patents stripe