CID 595750

4-methylisophthalic acid

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

CC1=C(C=C(C=C1)C(=O)O)C(=O)O

InChI

InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)

InChIKey

PNWSHHILERSSLF-UHFFFAOYSA-N

Compound name

4-methylbenzene-1,3-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4687
Patents: 180.04225 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]+	181.04953	135.7
[M+Na]+	203.03147	146.8
[M+NH4]+	198.07607	142.1
[M+K]+	219.00541	143.3
[M-H]-	179.03497	135.1
[M+Na-2H]-	201.01692	140.0
[M]+	180.04170	136.8
[M]-	180.04280	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe