CID 10932546

5-propylnonane-5-thiol

Structural Information

Molecular Formula

C₁₂H₂₆S

SMILES

CCCCC(CCC)(CCCC)S

InChI

InChI=1S/C12H26S/c1-4-7-10-12(13,9-6-3)11-8-5-2/h13H,4-11H2,1-3H3

InChIKey

BGQHJKADBZPYGJ-UHFFFAOYSA-N

Compound name

5-propylnonane-5-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 202.17552 Da
Monoisotopic Mass: 5.2
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]+	203.182796	151.4
[M+Na]+	225.164738	156.7
[M-H]-	201.168244	151.2
[M+NH4]+	220.209343	171.6
[M+K]+	241.138678	154.3
[M+H-H2O]+	185.172780	146.3
[M+HCOO]-	247.173721	166.3
[M+CH3COO]-	261.189371	189.8
[M+Na-2H]-	223.150186	152.4
[M]+	202.17497142	156.6
[M]-	202.17606858	156.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.