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]+ 313.07068 165.2
[M+Na]+ 335.05262 176.4
[M-H]- 311.05612 171.9
[M+NH4]+ 330.09722 183.8
[M+K]+ 351.02656 172.3
[M+H-H2O]+ 295.06066 159.8
[M+HCOO]- 357.06160 186.3
[M+CH3COO]- 371.07725 201.4
[M+Na-2H]- 333.03807 168.3
[M]+ 312.06285 169.3
[M]- 312.06395 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.