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: 90
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	125.9
[M+Na]+	157.02937	133.6
[M-H]-	133.03287	126.7
[M+NH4]+	152.07397	148.4
[M+K]+	173.00331	133.4
[M+H-H2O]+	117.03741	121.3
[M+HCOO]-	179.03835	144.2
[M+CH3COO]-	193.05400	171.3
[M+Na-2H]-	155.01482	128.7
[M]+	134.03960	130.3
[M]-	134.04070	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe