CID 522071

2-heptanethiol

Structural Information

Molecular Formula

C₇H₁₆S

SMILES

CCCCCC(C)S

InChI

InChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3

InChIKey

DAZNOIJJVKASGS-UHFFFAOYSA-N

Compound name

heptane-2-thiol

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 4
References: 410
Patents: 132.09727 Da
Monoisotopic Mass: 3.3
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]+	133.104546	128.8
[M+Na]+	155.086488	135.5
[M-H]-	131.089994	129.3
[M+NH4]+	150.131093	151.7
[M+K]+	171.060428	134.6
[M+H-H2O]+	115.094530	124.2
[M+HCOO]-	177.095471	145.8
[M+CH3COO]-	191.111121	175.2
[M+Na-2H]-	153.071936	130.6
[M]+	132.09672142	132.0
[M]-	132.09781858	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe