CID 12490

4-hydroxyisophthalic acid

Structural Information

Molecular Formula

C₈H₆O₅

SMILES

C1=CC(=C(C=C1C(=O)O)C(=O)O)O

InChI

InChI=1S/C8H6O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)

InChIKey

BCEQKAQCUWUNML-UHFFFAOYSA-N

Compound name

4-hydroxybenzene-1,3-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 28
References: 2989
Patents: 182.02153 Da
Monoisotopic Mass: 1.5
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]+	183.02881	134.7
[M+Na]+	205.01075	145.0
[M+NH4]+	200.05535	140.3
[M+K]+	220.98469	142.7
[M-H]-	181.01425	133.2
[M+Na-2H]-	202.99620	138.2
[M]+	182.02098	135.3
[M]-	182.02208	135.3

Literature stripe

literature stripe

Patent stripe

patents stripe