CID 22335783

Schembl159956

Structural Information

Molecular Formula

C₁₈H₃₄O₄S

SMILES

CCCCCCCCCCCCOC(=O)CCSCCC(=O)O

InChI

InChI=1S/C18H34O4S/c1-2-3-4-5-6-7-8-9-10-11-14-22-18(21)13-16-23-15-12-17(19)20/h2-16H2,1H3,(H,19,20)

InChIKey

XDILCINHTMZTGG-UHFFFAOYSA-N

Compound name

3-(3-dodecoxy-3-oxopropyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 713
Patents: 346.21777 Da
Monoisotopic Mass: 5.8
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]+	347.225046	189.1
[M+Na]+	369.206988	190.5
[M-H]-	345.210494	185.7
[M+NH4]+	364.251593	202.0
[M+K]+	385.180928	186.8
[M+H-H2O]+	329.215030	181.9
[M+HCOO]-	391.215971	201.3
[M+CH3COO]-	405.231621	211.1
[M+Na-2H]-	367.192436	184.2
[M]+	346.21722142	198.0
[M]-	346.21831858	198.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe