CID 54688502

Hydroxycoumarin deriv. 21

Structural Information

Molecular Formula
C19H18O4
SMILES
C1=CC=C(C=C1)COCCCC2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C19H18O4/c20-18-15-9-4-5-11-17(15)23-19(21)16(18)10-6-12-22-13-14-7-2-1-3-8-14/h1-5,7-9,11,20H,6,10,12-13H2
InChIKey
DMHHKYIJUHAXPX-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(3-phenylmethoxypropyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

310.1205 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.12778 170.8
[M+Na]+ 333.10972 179.0
[M-H]- 309.11322 177.9
[M+NH4]+ 328.15432 184.5
[M+K]+ 349.08366 175.4
[M+H-H2O]+ 293.11776 162.3
[M+HCOO]- 355.11870 191.7
[M+CH3COO]- 369.13435 203.4
[M+Na-2H]- 331.09517 177.4
[M]+ 310.11995 175.2
[M]- 310.12105 175.2
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