CID 80517

6294-31-1

Structural Information

Molecular Formula

C₁₂H₂₆S

SMILES

CCCCCCSCCCCCC

InChI

InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3

InChIKey

LHNRHYOMDUJLLM-UHFFFAOYSA-N

Compound name

1-hexylsulfanylhexane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 2094
Patents: 202.17552 Da
Monoisotopic Mass: 5.5
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	150.5
[M+Na]+	225.164738	155.4
[M-H]-	201.168244	150.0
[M+NH4]+	220.209343	170.6
[M+K]+	241.138678	152.7
[M+H-H2O]+	185.172780	144.8
[M+HCOO]-	247.173721	166.9
[M+CH3COO]-	261.189371	189.5
[M+Na-2H]-	223.150186	150.9
[M]+	202.17497142	156.2
[M]-	202.17606858	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe