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

4
Annotation Hits: 0
References: 2
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]+	161.06308	133.5
[M+Na]+	183.04502	141.0
[M-H]-	159.04852	138.0
[M+NH4]+	178.08962	155.7
[M+K]+	199.01896	141.3
[M+H-H2O]+	143.05306	129.1
[M+HCOO]-	205.05400	150.2
[M+CH3COO]-	219.06965	174.4
[M+Na-2H]-	181.03047	134.3
[M]+	160.05525	135.3
[M]-	160.05635	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe