CID 74268

Triethyl orthobenzoate

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CCOC(C1=CC=CC=C1)(OCC)OCC

InChI

InChI=1S/C13H20O3/c1-4-14-13(15-5-2,16-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3

InChIKey

BQFPCTXLBRVFJL-UHFFFAOYSA-N

Compound name

triethoxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1020
Patents: 224.14125 Da
Monoisotopic Mass: 2.4
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]+	225.14853	152.4
[M+Na]+	247.13047	158.5
[M-H]-	223.13397	155.6
[M+NH4]+	242.17507	170.8
[M+K]+	263.10441	157.6
[M+H-H2O]+	207.13851	146.2
[M+HCOO]-	269.13945	174.8
[M+CH3COO]-	283.15510	189.8
[M+Na-2H]-	245.11592	159.2
[M]+	224.14070	157.7
[M]-	224.14180	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe