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

literature stripe

Patent stripe

patents stripe