CID 54688503

Hydroxycoumarin deriv. 22

Structural Information

Molecular Formula
C19H18O5
SMILES
COC1=CC=CC=C1OCCCC2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C19H18O5/c1-22-16-10-4-5-11-17(16)23-12-6-8-14-18(20)13-7-2-3-9-15(13)24-19(14)21/h2-5,7,9-11,20H,6,8,12H2,1H3
InChIKey
OSAWRYZTKWWVLR-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[3-(2-methoxyphenoxy)propyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

326.11542 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12270 173.9
[M+Na]+ 349.10464 182.8
[M-H]- 325.10814 181.4
[M+NH4]+ 344.14924 187.1
[M+K]+ 365.07858 180.0
[M+H-H2O]+ 309.11268 165.3
[M+HCOO]- 371.11362 195.0
[M+CH3COO]- 385.12927 206.8
[M+Na-2H]- 347.09009 179.9
[M]+ 326.11487 180.2
[M]- 326.11597 180.2
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