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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.04953 132.0
[M+Na]+ 203.03147 142.2
[M-H]- 179.03497 135.3
[M+NH4]+ 198.07607 151.9
[M+K]+ 219.00541 140.4
[M+H-H2O]+ 163.03951 126.8
[M+HCOO]- 225.04045 156.4
[M+CH3COO]- 239.05610 178.6
[M+Na-2H]- 201.01692 137.8
[M]+ 180.04170 135.6
[M]- 180.04280 135.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe