CID 94813

Dtxsid50864093

Structural Information

Molecular Formula

C₁₈H₃₀O₆

SMILES

CCCCOC(=O)CC(=CC(=O)OCCCC)C(=O)OCCCC

InChI

InChI=1S/C18H30O6/c1-4-7-10-22-16(19)13-15(18(21)24-12-9-6-3)14-17(20)23-11-8-5-2/h13H,4-12,14H2,1-3H3

InChIKey

BANLNYYTSYHBAP-UHFFFAOYSA-N

Compound name

tributyl prop-1-ene-1,2,3-tricarboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 163
Patents: 342.20422 Da
Monoisotopic Mass: 3.8
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]+	343.211496	185.8
[M+Na]+	365.193438	188.4
[M-H]-	341.196944	184.3
[M+NH4]+	360.238043	198.4
[M+K]+	381.167378	187.7
[M+H-H2O]+	325.201480	178.9
[M+HCOO]-	387.202421	200.6
[M+CH3COO]-	401.218071	212.1
[M+Na-2H]-	363.178886	182.0
[M]+	342.20367142	194.7
[M]-	342.20476858	194.7

Literature stripe

literature stripe

Patent stripe

patents stripe