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 166.6
[M+Na]+ 335.05262 182.2
[M+NH4]+ 330.09722 173.5
[M+K]+ 351.02656 176.4
[M-H]- 311.05612 171.3
[M+Na-2H]- 333.03807 173.8
[M]+ 312.06285 170.2
[M]- 312.06395 170.2
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