CID 54692934

2-benzopyranone, phenylpropyl deriv.

Structural Information

Molecular Formula
C19H18O5
SMILES
COC1=CC=CC(=C1)CCCC2=C(C3=C(C=C(C=C3)O)OC2=O)O
InChI
InChI=1S/C19H18O5/c1-23-14-6-2-4-12(10-14)5-3-7-16-18(21)15-9-8-13(20)11-17(15)24-19(16)22/h2,4,6,8-11,20-21H,3,5,7H2,1H3
InChIKey
CGXCENGYZJGTLL-UHFFFAOYSA-N
Compound name
4,7-dihydroxy-3-[3-(3-methoxyphenyl)propyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.11542 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12270 174.3
[M+Na]+ 349.10464 183.7
[M-H]- 325.10814 180.9
[M+NH4]+ 344.14924 187.1
[M+K]+ 365.07858 180.2
[M+H-H2O]+ 309.11268 166.2
[M+HCOO]- 371.11362 193.8
[M+CH3COO]- 385.12927 205.9
[M+Na-2H]- 347.09009 179.2
[M]+ 326.11487 179.3
[M]- 326.11597 179.3
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.