CID 116776

Methyl 3-octylthiopropanoate

Structural Information

Molecular Formula

C₁₂H₂₄O₂S

SMILES

CCCCCCCCSCCC(=O)OC

InChI

InChI=1S/C12H24O2S/c1-3-4-5-6-7-8-10-15-11-9-12(13)14-2/h3-11H2,1-2H3

InChIKey

MNQFQCKJFZVCMS-UHFFFAOYSA-N

Compound name

methyl 3-octylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 232.1497 Da
Monoisotopic Mass: 4.1
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]+	233.156976	157.3
[M+Na]+	255.138918	162.0
[M-H]-	231.142424	156.7
[M+NH4]+	250.183523	176.0
[M+K]+	271.112858	160.0
[M+H-H2O]+	215.146960	151.3
[M+HCOO]-	277.147901	173.4
[M+CH3COO]-	291.163551	192.3
[M+Na-2H]-	253.124366	156.6
[M]+	232.14915142	164.4
[M]-	232.15024858	164.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe