CID 3062797

99007-90-6

Structural Information

Molecular Formula
C18H14O5
SMILES
CC(C(=O)O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3
InChI
InChI=1S/C18H14O5/c1-11(18(20)21)23-13-7-8-14-16(9-13)22-10-15(17(14)19)12-5-3-2-4-6-12/h2-11H,1H3,(H,20,21)
InChIKey
ORWAAQBZVLXILN-UHFFFAOYSA-N
Compound name
2-(4-oxo-3-phenylchromen-7-yl)oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

310.08414 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.091416 167.9
[M+Na]+ 333.073358 176.0
[M-H]- 309.076864 175.4
[M+NH4]+ 328.117963 181.2
[M+K]+ 349.047298 173.9
[M+H-H2O]+ 293.081400 159.8
[M+HCOO]- 355.082341 187.5
[M+CH3COO]- 369.097991 203.8
[M+Na-2H]- 331.058806 172.9
[M]+ 310.08359142 171.5
[M]- 310.08468858 171.5
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