CID 116958

Einecs 275-049-6

Structural Information

Molecular Formula

C₁₇H₃₄O₂S

SMILES

CCCCCCCCCCCCCCOC(=O)CCS

InChI

InChI=1S/C17H34O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-17(18)14-16-20/h20H,2-16H2,1H3

InChIKey

ZFPOOXOHYITZFO-UHFFFAOYSA-N

Compound name

tetradecyl 3-sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 302.22797 Da
Monoisotopic Mass: 6.9
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]+	303.23525	179.2
[M+Na]+	325.21719	181.8
[M-H]-	301.22069	177.6
[M+NH4]+	320.26179	195.0
[M+K]+	341.19113	178.4
[M+H-H2O]+	285.22523	172.2
[M+HCOO]-	347.22617	193.7
[M+CH3COO]-	361.24182	207.1
[M+Na-2H]-	323.20264	176.1
[M]+	302.22742	188.2
[M]-	302.22852	188.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe