CID 69220

3-pentanethiol

Structural Information

Molecular Formula

C₅H₁₂S

SMILES

CCC(CC)S

InChI

InChI=1S/C5H12S/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3

InChIKey

WICKAMSPKJXSGN-UHFFFAOYSA-N

Compound name

pentane-3-thiol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 5379
Patents: 104.06597 Da
Monoisotopic Mass: 2.4
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]+	105.073246	119.8
[M+Na]+	127.055188	127.2
[M-H]-	103.058694	120.6
[M+NH4]+	122.099793	143.7
[M+K]+	143.029128	126.9
[M+H-H2O]+	87.063230	115.5
[M+HCOO]-	149.064171	137.3
[M+CH3COO]-	163.079821	169.2
[M+Na-2H]-	125.040636	122.6
[M]+	104.06542142	122.1
[M]-	104.06651858	122.1

Literature stripe

literature stripe

Patent stripe

patents stripe