CID 81460

6975-31-1

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: 125
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	171.8
[M+Na]+	313.14440	175.5
[M-H]-	289.14790	170.8
[M+NH4]+	308.18900	187.8
[M+K]+	329.11834	173.7
[M+H-H2O]+	273.15244	165.1
[M+HCOO]-	335.15338	186.9
[M+CH3COO]-	349.16903	201.3
[M+Na-2H]-	311.12985	169.3
[M]+	290.15463	181.1
[M]-	290.15573	181.1

Literature stripe

literature stripe

Patent stripe

patents stripe