CID 3756680

5-hydroxy-4-methoxyisophthalaldehyde

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

COC1=C(C=C(C=C1O)C=O)C=O

InChI

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

InChIKey

MCKJFLUAUQBSEZ-UHFFFAOYSA-N

Compound name

5-hydroxy-4-methoxybenzene-1,3-dicarbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 37
Patents: 180.04225 Da
Monoisotopic Mass: 0.5
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]+	181.049526	132.0
[M+Na]+	203.031468	142.2
[M-H]-	179.034974	135.3
[M+NH4]+	198.076073	151.9
[M+K]+	219.005408	140.4
[M+H-H2O]+	163.039510	126.8
[M+HCOO]-	225.040451	156.4
[M+CH3COO]-	239.056101	178.6
[M+Na-2H]-	201.016916	137.8
[M]+	180.04170142	135.6
[M]-	180.04279858	135.6

Literature stripe

literature stripe

Patent stripe

patents stripe