CID 111271

7195-44-0

Structural Information

Molecular Formula

C₁₄H₁₄O₆

SMILES

C1C(O1)COC(=O)C2=CC=C(C=C2)C(=O)OCC3CO3

InChI

InChI=1S/C14H14O6/c15-13(19-7-11-5-17-11)9-1-2-10(4-3-9)14(16)20-8-12-6-18-12/h1-4,11-12H,5-8H2

InChIKey

NEPKLUNSRVEBIX-UHFFFAOYSA-N

Compound name

bis(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9327
Patents: 278.07904 Da
Monoisotopic Mass: 1.0
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]+	279.08632	166.3
[M+Na]+	301.06826	173.2
[M-H]-	277.07176	177.0
[M+NH4]+	296.11286	169.1
[M+K]+	317.04220	174.4
[M+H-H2O]+	261.07630	159.0
[M+HCOO]-	323.07724	184.3
[M+CH3COO]-	337.09289	206.2
[M+Na-2H]-	299.05371	169.3
[M]+	278.07849	175.7
[M]-	278.07959	175.7

Literature stripe

literature stripe

Patent stripe

patents stripe