CID 3062796

2-((3-(4-hydroxyphenyl)-4-oxo-4h-1-benzopyran-7-yl)oxy)propanoic acid

Structural Information

Molecular Formula
C18H14O6
SMILES
CC(C(=O)O)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O
InChI
InChI=1S/C18H14O6/c1-10(18(21)22)24-13-6-7-14-16(8-13)23-9-15(17(14)20)11-2-4-12(19)5-3-11/h2-10,19H,1H3,(H,21,22)
InChIKey
VVOLYJNOTQWXLG-UHFFFAOYSA-N
Compound name
2-[3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

326.07904 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.08632 170.8
[M+Na]+ 349.06826 179.1
[M-H]- 325.07176 177.3
[M+NH4]+ 344.11286 182.9
[M+K]+ 365.04220 177.1
[M+H-H2O]+ 309.07630 162.9
[M+HCOO]- 371.07724 189.1
[M+CH3COO]- 385.09289 205.2
[M+Na-2H]- 347.05371 174.8
[M]+ 326.07849 174.6
[M]- 326.07959 174.6
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