CID 81744

2-hydroxy-5-methylisophthalaldehyde

Structural Information

Molecular Formula

C₉H₈O₃

SMILES

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

InChI

InChI=1S/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H3

InChIKey

ZBOUXALQDLLARY-UHFFFAOYSA-N

Compound name

2-hydroxy-5-methylbenzene-1,3-dicarbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 38
References: 335
Patents: 164.04735 Da
Monoisotopic Mass: 1.4
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]+	165.054626	128.9
[M+Na]+	187.036568	139.3
[M-H]-	163.040074	132.4
[M+NH4]+	182.081173	149.7
[M+K]+	203.010508	137.0
[M+H-H2O]+	147.044610	124.1
[M+HCOO]-	209.045551	153.2
[M+CH3COO]-	223.061201	176.5
[M+Na-2H]-	185.022016	134.8
[M]+	164.04680142	131.2
[M]-	164.04789858	131.2

Literature stripe

literature stripe

Patent stripe

patents stripe