CID 5584010

3-butyl-4,8-dimethyl-7-hydroxy-2h-1-benzopyran-2-one

Structural Information

Molecular Formula
C15H18O3
SMILES
CCCCC1=C(C2=C(C(=C(C=C2)O)C)OC1=O)C
InChI
InChI=1S/C15H18O3/c1-4-5-6-12-9(2)11-7-8-13(16)10(3)14(11)18-15(12)17/h7-8,16H,4-6H2,1-3H3
InChIKey
WBSHKNWGTNMYAF-UHFFFAOYSA-N
Compound name
3-butyl-7-hydroxy-4,8-dimethylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.1256 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.132876 154.0
[M+Na]+ 269.114818 164.7
[M-H]- 245.118324 159.0
[M+NH4]+ 264.159423 171.7
[M+K]+ 285.088758 162.0
[M+H-H2O]+ 229.122860 148.1
[M+HCOO]- 291.123801 174.8
[M+CH3COO]- 305.139451 195.7
[M+Na-2H]- 267.100266 159.2
[M]+ 246.12505142 159.2
[M]- 246.12614858 159.2
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.