CID 15247

2,5-dimethyltetrahydrothiophene

Structural Information

Molecular Formula

C₆H₁₂S

SMILES

CC1CCC(S1)C

InChI

InChI=1S/C6H12S/c1-5-3-4-6(2)7-5/h5-6H,3-4H2,1-2H3

InChIKey

IBKCTZVPGMUZGZ-UHFFFAOYSA-N

Compound name

2,5-dimethylthiolane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 241
Patents: 116.06597 Da
Monoisotopic Mass: 2.2
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]+	117.073246	122.9
[M+Na]+	139.055188	130.9
[M-H]-	115.058694	126.9
[M+NH4]+	134.099793	148.2
[M+K]+	155.029128	129.9
[M+H-H2O]+	99.063230	118.6
[M+HCOO]-	161.064171	140.9
[M+CH3COO]-	175.079821	168.4
[M+Na-2H]-	137.040636	124.2
[M]+	116.06542142	122.3
[M]-	116.06651858	122.3

Literature stripe

literature stripe

Patent stripe

patents stripe