CID 69720

Trimethyl orthobenzoate

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

COC(C1=CC=CC=C1)(OC)OC

InChI

InChI=1S/C10H14O3/c1-11-10(12-2,13-3)9-7-5-4-6-8-9/h4-8H,1-3H3

InChIKey

IECKAVQTURBPON-UHFFFAOYSA-N

Compound name

trimethoxymethylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 1593
Patents: 182.0943 Da
Monoisotopic Mass: 2.3
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]+	183.10158	138.3
[M+Na]+	205.08352	145.6
[M-H]-	181.08702	142.0
[M+NH4]+	200.12812	158.3
[M+K]+	221.05746	145.5
[M+H-H2O]+	165.09156	132.7
[M+HCOO]-	227.09250	161.7
[M+CH3COO]-	241.10815	180.8
[M+Na-2H]-	203.06897	146.7
[M]+	182.09375	142.5
[M]-	182.09485	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe