CID 54687971

Hydroxycoumarin deriv. 26

Structural Information

Molecular Formula
C19H16O6
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)CCCOC3=CC=CC(=C3)C(=O)O)O
InChI
InChI=1S/C19H16O6/c20-17-14-7-1-2-9-16(14)25-19(23)15(17)8-4-10-24-13-6-3-5-12(11-13)18(21)22/h1-3,5-7,9,11,20H,4,8,10H2,(H,21,22)
InChIKey
QRDGKDNBUIOLJI-UHFFFAOYSA-N
Compound name
3-[3-(4-hydroxy-2-oxochromen-3-yl)propoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.0947 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.10198 175.7
[M+Na]+ 363.08392 183.8
[M-H]- 339.08742 181.9
[M+NH4]+ 358.12852 187.3
[M+K]+ 379.05786 181.0
[M+H-H2O]+ 323.09196 167.3
[M+HCOO]- 385.09290 194.5
[M+CH3COO]- 399.10855 207.1
[M+Na-2H]- 361.06937 180.3
[M]+ 340.09415 180.3
[M]- 340.09525 180.3
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.