CID 415121

Schembl698526

Structural Information

Molecular Formula

C₁₉H₃₆O₄S

SMILES

CCCCCCCCCCCCCOC(=O)CCSCCC(=O)O

InChI

InChI=1S/C19H36O4S/c1-2-3-4-5-6-7-8-9-10-11-12-15-23-19(22)14-17-24-16-13-18(20)21/h2-17H2,1H3,(H,20,21)

InChIKey

YOALMMLWFAFISJ-UHFFFAOYSA-N

Compound name

3-(3-oxo-3-tridecoxypropyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 626
Patents: 360.23343 Da
Monoisotopic Mass: 6.3
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]+	361.240706	193.4
[M+Na]+	383.222648	194.3
[M-H]-	359.226154	189.8
[M+NH4]+	378.267253	205.7
[M+K]+	399.196588	190.4
[M+H-H2O]+	343.230690	185.9
[M+HCOO]-	405.231631	205.3
[M+CH3COO]-	419.247281	214.0
[M+Na-2H]-	381.208096	188.0
[M]+	360.23288142	202.6
[M]-	360.23397858	202.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe