CID 129968705

A76twl9rsp

Structural Information

Molecular Formula

C₇H₁₂O₂S

SMILES

CC1C(CCO1)SC(=O)C

InChI

InChI=1S/C7H12O2S/c1-5-7(3-4-9-5)10-6(2)8/h5,7H,3-4H2,1-2H3

InChIKey

HZJHVQDTGJRROR-UHFFFAOYSA-N

Compound name

S-(2-methyloxolan-3-yl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 1
Patents: 160.0558 Da
Monoisotopic Mass: 1.1
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]+	161.063076	133.5
[M+Na]+	183.045018	141.0
[M-H]-	159.048524	138.0
[M+NH4]+	178.089623	155.7
[M+K]+	199.018958	141.3
[M+H-H2O]+	143.053060	129.1
[M+HCOO]-	205.054001	150.2
[M+CH3COO]-	219.069651	174.4
[M+Na-2H]-	181.030466	134.3
[M]+	160.05525142	135.3
[M]-	160.05634858	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe