CID 4370463

Heptanoic acid, 7-(octylthio)-

Structural Information

Molecular Formula

C₁₅H₃₀O₂S

SMILES

CCCCCCCCSCCCCCCC(=O)O

InChI

InChI=1S/C15H30O2S/c1-2-3-4-5-7-10-13-18-14-11-8-6-9-12-15(16)17/h2-14H2,1H3,(H,16,17)

InChIKey

OIRGGNWJFYSVSO-UHFFFAOYSA-N

Compound name

7-octylsulfanylheptanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 274.19666 Da
Monoisotopic Mass: 5.4
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]+	275.20394	170.5
[M+Na]+	297.18588	173.4
[M-H]-	273.18938	167.7
[M+NH4]+	292.23048	186.6
[M+K]+	313.15982	169.5
[M+H-H2O]+	257.19392	164.1
[M+HCOO]-	319.19486	184.0
[M+CH3COO]-	333.21051	199.2
[M+Na-2H]-	295.17133	167.9
[M]+	274.19611	176.8
[M]-	274.19721	176.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe