CID 78493

Thiepane

Structural Information

Molecular Formula

C₆H₁₂S

SMILES

C1CCCSCC1

InChI

InChI=1S/C6H12S/c1-2-4-6-7-5-3-1/h1-6H2

InChIKey

JWCVYQRPINPYQJ-UHFFFAOYSA-N

Compound name

thiepane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 11706
Patents: 116.06597 Da
Monoisotopic Mass: 2.1
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]+	117.073246	120.3
[M+Na]+	139.055188	122.5
[M-H]-	115.058694	123.9
[M+NH4]+	134.099793	141.1
[M+K]+	155.029128	125.7
[M+H-H2O]+	99.063230	115.8
[M+HCOO]-	161.064171	135.3
[M+CH3COO]-	175.079821	169.3
[M+Na-2H]-	137.040636	123.6
[M]+	116.06542142	113.4
[M]-	116.06651858	113.4

Literature stripe

literature stripe

Patent stripe

patents stripe