CID 110948

7042-93-5

Structural Information

Molecular Formula

C₁₃H₁₄O₅

SMILES

C1C(O1)COC2=CC=C(C=C2)C(=O)OCC3CO3

InChI

InChI=1S/C13H14O5/c14-13(18-8-12-7-17-12)9-1-3-10(4-2-9)15-5-11-6-16-11/h1-4,11-12H,5-8H2

InChIKey

WTLNIWWRURSHGY-UHFFFAOYSA-N

Compound name

oxiran-2-ylmethyl 4-(oxiran-2-ylmethoxy)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 331
Patents: 250.08412 Da
Monoisotopic Mass: 1.1
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]+	251.091396	160.8
[M+Na]+	273.073338	168.1
[M-H]-	249.076844	171.6
[M+NH4]+	268.117943	164.7
[M+K]+	289.047278	169.5
[M+H-H2O]+	233.081380	153.5
[M+HCOO]-	295.082321	179.7
[M+CH3COO]-	309.097971	202.4
[M+Na-2H]-	271.058786	165.2
[M]+	250.08357142	169.7
[M]-	250.08466858	169.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe