CID 3055000

Benzaldehyde, 4-hydroxy-3-(2,3-dihydro-2-hydroxy-1,3-dioxo-1h-inden-2-yl)-5-methoxy-

Structural Information

Molecular Formula
C17H12O6
SMILES
COC1=CC(=CC(=C1O)C2(C(=O)C3=CC=CC=C3C2=O)O)C=O
InChI
InChI=1S/C17H12O6/c1-23-13-7-9(8-18)6-12(14(13)19)17(22)15(20)10-4-2-3-5-11(10)16(17)21/h2-8,19,22H,1H3
InChIKey
JGKXJZGDMMBEKE-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(2-hydroxy-1,3-dioxoinden-2-yl)-5-methoxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0634 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.070676 165.2
[M+Na]+ 335.052618 176.4
[M-H]- 311.056124 171.9
[M+NH4]+ 330.097223 183.8
[M+K]+ 351.026558 172.3
[M+H-H2O]+ 295.060660 159.8
[M+HCOO]- 357.061601 186.3
[M+CH3COO]- 371.077251 201.4
[M+Na-2H]- 333.038066 168.3
[M]+ 312.06285142 169.3
[M]- 312.06394858 169.3
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.