CID 84245

Dimethyl 2-methylterephthalate

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

CC1=C(C=CC(=C1)C(=O)OC)C(=O)OC

InChI

InChI=1S/C11H12O4/c1-7-6-8(10(12)14-2)4-5-9(7)11(13)15-3/h4-6H,1-3H3

InChIKey

DXIRJLBDSXBZCS-UHFFFAOYSA-N

Compound name

dimethyl 2-methylbenzene-1,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 297
Patents: 208.07356 Da
Monoisotopic Mass: 2.0
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]+	209.08084	143.5
[M+Na]+	231.06278	155.4
[M+NH4]+	226.10738	150.4
[M+K]+	247.03672	150.9
[M-H]-	207.06628	144.0
[M+Na-2H]-	229.04823	148.6
[M]+	208.07301	145.1
[M]-	208.07411	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe