CID 165106

4-hydroxyisophthalaldehyde

Structural Information

Molecular Formula

C₈H₆O₃

SMILES

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

InChI

InChI=1S/C8H6O3/c9-4-6-1-2-8(11)7(3-6)5-10/h1-5,11H

InChIKey

FEUATHOQKVGPEK-UHFFFAOYSA-N

Compound name

4-hydroxybenzene-1,3-dicarbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 528
Patents: 150.0317 Da
Monoisotopic Mass: 1.3
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]+	151.038976	125.1
[M+Na]+	173.020918	135.0
[M-H]-	149.024424	128.3
[M+NH4]+	168.065523	146.1
[M+K]+	188.994858	132.8
[M+H-H2O]+	133.028960	120.3
[M+HCOO]-	195.029901	149.7
[M+CH3COO]-	209.045551	172.2
[M+Na-2H]-	171.006366	132.2
[M]+	150.03115142	126.6
[M]-	150.03224858	126.6

Literature stripe

literature stripe

Patent stripe

patents stripe