CID 50986255

3-(2-formyl-6-hydroxy-4-methylphenyl)-8-hydroxy-1,4-dioxonaphthalene-2-carboxylate

Structural Information

Molecular Formula
C19H12O7
SMILES
CC1=CC(=C(C(=C1)O)C2=C(C(=O)C3=C(C2=O)C=CC=C3O)C(=O)O)C=O
InChI
InChI=1S/C19H12O7/c1-8-5-9(7-20)13(12(22)6-8)15-16(19(25)26)18(24)14-10(17(15)23)3-2-4-11(14)21/h2-7,21-22H,1H3,(H,25,26)
InChIKey
HOPILBBXJLVQDY-UHFFFAOYSA-N
Compound name
3-(2-formyl-6-hydroxy-4-methylphenyl)-8-hydroxy-1,4-dioxonaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

352.0583 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.06558 174.6
[M+Na]+ 375.04752 184.8
[M-H]- 351.05102 179.8
[M+NH4]+ 370.09212 186.9
[M+K]+ 391.02146 180.7
[M+H-H2O]+ 335.05556 167.4
[M+HCOO]- 397.05650 191.7
[M+CH3COO]- 411.07215 211.8
[M+Na-2H]- 373.03297 174.8
[M]+ 352.05775 177.2
[M]- 352.05885 177.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.