CID 54688889

Hydroxycoumarin deriv. 27

Structural Information

Molecular Formula
C19H18O5
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)CCCOC3=CC=CC(=C3)CO)O
InChI
InChI=1S/C19H18O5/c20-12-13-5-3-6-14(11-13)23-10-4-8-16-18(21)15-7-1-2-9-17(15)24-19(16)22/h1-3,5-7,9,11,20-21H,4,8,10,12H2
InChIKey
SOKBRGDVEJIKMF-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[3-[3-(hydroxymethyl)phenoxy]propyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

326.11542 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12270 174.1
[M+Na]+ 349.10464 182.5
[M-H]- 325.10814 180.2
[M+NH4]+ 344.14924 186.5
[M+K]+ 365.07858 178.9
[M+H-H2O]+ 309.11268 165.7
[M+HCOO]- 371.11362 193.6
[M+CH3COO]- 385.12927 204.6
[M+Na-2H]- 347.09009 179.7
[M]+ 326.11487 178.5
[M]- 326.11597 178.5
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.