CID 314208

4,6-dimethylisophthalic acid

Structural Information

Molecular Formula

C₁₀H₁₀O₄

SMILES

CC1=CC(=C(C=C1C(=O)O)C(=O)O)C

InChI

InChI=1S/C10H10O4/c1-5-3-6(2)8(10(13)14)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)(H,13,14)

InChIKey

HAYIPGIFANTODX-UHFFFAOYSA-N

Compound name

4,6-dimethylbenzene-1,3-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1363
Patents: 194.0579 Da
Monoisotopic Mass: 1.7
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]+	195.06518	139.8
[M+Na]+	217.04712	151.1
[M+NH4]+	212.09172	146.0
[M+K]+	233.02106	147.6
[M-H]-	193.05062	139.3
[M+Na-2H]-	215.03257	143.6
[M]+	194.05735	140.9
[M]-	194.05845	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe