CID 89513

21544-03-6

Structural Information

Molecular Formula

C₁₄H₁₈O₆

SMILES

C1C=CCC(C1C(=O)OCC2CO2)C(=O)OCC3CO3

InChI

InChI=1S/C14H18O6/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10/h1-2,9-12H,3-8H2

InChIKey

KTPIWUHKYIJBCR-UHFFFAOYSA-N

Compound name

bis(oxiran-2-ylmethyl) cyclohex-4-ene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3214
Patents: 282.11035 Da
Monoisotopic Mass: 0.5
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]+	283.11763	168.3
[M+Na]+	305.09957	173.6
[M-H]-	281.10307	178.4
[M+NH4]+	300.14417	170.9
[M+K]+	321.07351	175.1
[M+H-H2O]+	265.10761	161.1
[M+HCOO]-	327.10855	183.7
[M+CH3COO]-	341.12420	206.9
[M+Na-2H]-	303.08502	169.8
[M]+	282.10980	175.5
[M]-	282.11090	175.5

Literature stripe

literature stripe

Patent stripe

patents stripe