CID 17159

Trimethyl trimellitate

Structural Information

Molecular Formula

C₁₂H₁₂O₆

SMILES

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

InChI

InChI=1S/C12H12O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h4-6H,1-3H3

InChIKey

MJHNUUNSCNRGJE-UHFFFAOYSA-N

Compound name

trimethyl benzene-1,2,4-tricarboxylate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 2974
Patents: 252.06339 Da
Monoisotopic Mass: 1.4
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]+	253.07067	152.5
[M+Na]+	275.05261	162.9
[M+NH4]+	270.09721	157.6
[M+K]+	291.02655	160.0
[M-H]-	251.05611	151.4
[M+Na-2H]-	273.03806	155.9
[M]+	252.06284	153.2
[M]-	252.06394	153.2

Literature stripe

literature stripe

Patent stripe

patents stripe