CID 71588364

3-(1,1-dimethylallyl)-7-hydroxy-8-methoxycoumarin

Structural Information

Molecular Formula
C15H16O4
SMILES
CC(C)(C=C)C1=CC2=C(C(=C(C=C2)O)OC)OC1=O
InChI
InChI=1S/C15H16O4/c1-5-15(2,3)10-8-9-6-7-11(16)13(18-4)12(9)19-14(10)17/h5-8,16H,1H2,2-4H3
InChIKey
JJIFPBFUGHXSGM-UHFFFAOYSA-N
Compound name
7-hydroxy-8-methoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

260.10486 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11214 155.9
[M+Na]+ 283.09408 166.3
[M-H]- 259.09758 160.8
[M+NH4]+ 278.13868 172.7
[M+K]+ 299.06802 164.1
[M+H-H2O]+ 243.10212 150.3
[M+HCOO]- 305.10306 175.5
[M+CH3COO]- 319.11871 196.2
[M+Na-2H]- 281.07953 162.9
[M]+ 260.10431 161.1
[M]- 260.10541 161.1
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

No patent data available for this compound.