CID 69422

Heptyl sulfide

Structural Information

Molecular Formula

C₁₄H₃₀S

SMILES

CCCCCCCSCCCCCCC

InChI

InChI=1S/C14H30S/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-14H2,1-2H3

InChIKey

LEMIDOZYVQXGLI-UHFFFAOYSA-N

Compound name

1-heptylsulfanylheptane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 353
Patents: 230.20682 Da
Monoisotopic Mass: 6.6
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]+	231.21410	159.7
[M+Na]+	253.19604	169.0
[M+NH4]+	248.24064	168.1
[M+K]+	269.16998	158.2
[M-H]-	229.19954	160.3
[M+Na-2H]-	251.18149	161.8
[M]+	230.20627	161.6
[M]-	230.20737	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe