CID 169793

36626-52-5

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

C1=CC=C(C=C1)C(CCOC=O)OC=O

InChI

InChI=1S/C11H12O4/c12-8-14-7-6-11(15-9-13)10-4-2-1-3-5-10/h1-5,8-9,11H,6-7H2

InChIKey

RDCASYVPNQBLPI-UHFFFAOYSA-N

Compound name

(3-formyloxy-3-phenylpropyl) formate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 208.07356 Da
Monoisotopic Mass: 1.9
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]+	209.080836	143.3
[M+Na]+	231.062778	150.0
[M-H]-	207.066284	146.5
[M+NH4]+	226.107383	161.8
[M+K]+	247.036718	149.0
[M+H-H2O]+	191.070820	136.7
[M+HCOO]-	253.071761	167.5
[M+CH3COO]-	267.087411	184.5
[M+Na-2H]-	229.048226	149.3
[M]+	208.07301142	147.7
[M]-	208.07410858	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe