CID 81460

Dibutyl 3,3'-thiodipropionate

Structural Information

Molecular Formula

C₁₄H₂₆O₄S

SMILES

CCCCOC(=O)CCSCCC(=O)OCCCC

InChI

InChI=1S/C14H26O4S/c1-3-5-9-17-13(15)7-11-19-12-8-14(16)18-10-6-4-2/h3-12H2,1-2H3

InChIKey

HPVVIIKTKWMIGP-UHFFFAOYSA-N

Compound name

butyl 3-(3-butoxy-3-oxopropyl)sulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 123
Patents: 290.15518 Da
Monoisotopic Mass: 3.0
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]+	291.16246	171.7
[M+Na]+	313.14440	178.4
[M+NH4]+	308.18900	176.9
[M+K]+	329.11834	171.2
[M-H]-	289.14790	169.1
[M+Na-2H]-	311.12985	171.1
[M]+	290.15463	172.0
[M]-	290.15573	172.0

Literature stripe

literature stripe

Patent stripe

patents stripe