CID 77535

3,4-dihydroxy-5-methoxybenzaldehyde

Structural Information

Molecular Formula
C8H8O4
SMILES
COC1=CC(=CC(=C1O)O)C=O
InChI
InChI=1S/C8H8O4/c1-12-7-3-5(4-9)2-6(10)8(7)11/h2-4,10-11H,1H3
InChIKey
RRKMWVISRMWBAL-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-5-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

897
Patents

168.04225 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04953 129.7
[M+Na]+ 191.03147 139.6
[M-H]- 167.03497 131.8
[M+NH4]+ 186.07607 149.5
[M+K]+ 207.00541 137.8
[M+H-H2O]+ 151.03951 124.9
[M+HCOO]- 213.04045 152.7
[M+CH3COO]- 227.05610 173.9
[M+Na-2H]- 189.01692 135.5
[M]+ 168.04170 131.8
[M]- 168.04280 131.8
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