CID 5400220

137988-05-7

Structural Information

Molecular Formula
C17H12O6
SMILES
COC(=O)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3)O
InChI
InChI=1S/C17H12O6/c1-21-17(20)10-2-5-12(6-3-10)23-15-9-22-14-8-11(18)4-7-13(14)16(15)19/h2-9,18H,1H3
InChIKey
AOEGZILUCAJRCF-UHFFFAOYSA-N
Compound name
methyl 4-(7-hydroxy-4-oxochromen-3-yl)oxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

3
Patents

312.0634 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07068 166.2
[M+Na]+ 335.05262 175.8
[M-H]- 311.05612 174.2
[M+NH4]+ 330.09722 179.8
[M+K]+ 351.02656 174.2
[M+H-H2O]+ 295.06066 158.0
[M+HCOO]- 357.06160 187.3
[M+CH3COO]- 371.07725 202.8
[M+Na-2H]- 333.03807 172.3
[M]+ 312.06285 171.9
[M]- 312.06395 171.9
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.