CID 85829365

S-pent-4-yn-1-yl ethanethioate

Structural Information

Molecular Formula

SMILES

CC(=O)SCCCC#C

InChI

InChI=1S/C7H10OS/c1-3-4-5-6-9-7(2)8/h1H,4-6H2,2H3

InChIKey

MMLYLFARVSPPTR-UHFFFAOYSA-N

Compound name

S-pent-4-ynyl ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 142.04524 Da
Monoisotopic Mass: 1.6
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]+	143.05252	130.7
[M+Na]+	165.03446	140.3
[M-H]-	141.03796	131.4
[M+NH4]+	160.07906	150.8
[M+K]+	181.00840	138.7
[M+H-H2O]+	125.04250	120.4
[M+HCOO]-	187.04344	143.2
[M+CH3COO]-	201.05909	182.7
[M+Na-2H]-	163.01991	132.3
[M]+	142.04469	128.6
[M]-	142.04579	128.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe