CID 88370

Dimethyl 4-methylphthalate

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

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

InChI

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

InChIKey

GICLKLDOSTVQQA-UHFFFAOYSA-N

Compound name

dimethyl 4-methylbenzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 152
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]+	209.08084	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