CID 525512

Cycloheptanethiol

Structural Information

Molecular Formula

C₇H₁₄S

SMILES

C1CCCC(CC1)S

InChI

InChI=1S/C7H14S/c8-7-5-3-1-2-4-6-7/h7-8H,1-6H2

InChIKey

JRVFLEPKNRTFHN-UHFFFAOYSA-N

Compound name

cycloheptanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2473
Patents: 130.08162 Da
Monoisotopic Mass: 2.9
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]+	131.08890	124.6
[M+Na]+	153.07084	133.6
[M+NH4]+	148.11544	134.2
[M+K]+	169.04478	127.0
[M-H]-	129.07434	127.4
[M+Na-2H]-	151.05629	130.2
[M]+	130.08107	127.1
[M]-	130.08217	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe