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

3
Annotation Hits: 0
References: 2049
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]+	203.18280	150.5
[M+Na]+	225.16474	155.4
[M-H]-	201.16824	150.0
[M+NH4]+	220.20934	170.6
[M+K]+	241.13868	152.7
[M+H-H2O]+	185.17278	144.8
[M+HCOO]-	247.17372	166.9
[M+CH3COO]-	261.18937	189.5
[M+Na-2H]-	223.15019	150.9
[M]+	202.17497	156.2
[M]-	202.17607	156.2

Literature stripe

literature stripe

Patent stripe

patents stripe