CID 59360585

Ns00062078

Structural Information

Molecular Formula

SMILES

CCC=CC(=O)SC

InChI

InChI=1S/C6H10OS/c1-3-4-5-6(7)8-2/h4-5H,3H2,1-2H3

InChIKey

MHMDFLKCEHGMMH-UHFFFAOYSA-N

Compound name

S-methyl pent-2-enethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 130.04524 Da
Monoisotopic Mass: 1.9
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]+	131.052516	125.8
[M+Na]+	153.034458	133.5
[M-H]-	129.037964	126.6
[M+NH4]+	148.079063	148.6
[M+K]+	169.008398	132.1
[M+H-H2O]+	113.042500	121.4
[M+HCOO]-	175.043441	143.7
[M+CH3COO]-	189.059091	170.8
[M+Na-2H]-	151.019906	128.1
[M]+	130.04469142	128.4
[M]-	130.04578858	128.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe