CID 5397911

2h-1-benzopyran-2-one, 5,7-dihydroxy-4-methyl-3-propyl-

Structural Information

Molecular Formula
C13H14O4
SMILES
CCCC1=C(C2=C(C=C(C=C2OC1=O)O)O)C
InChI
InChI=1S/C13H14O4/c1-3-4-9-7(2)12-10(15)5-8(14)6-11(12)17-13(9)16/h5-6,14-15H,3-4H2,1-2H3
InChIKey
ULUBXAPSIALREU-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-4-methyl-3-propylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.0892 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.096476 148.3
[M+Na]+ 257.078418 159.4
[M-H]- 233.081924 152.3
[M+NH4]+ 252.123023 165.8
[M+K]+ 273.052358 156.8
[M+H-H2O]+ 217.086460 142.8
[M+HCOO]- 279.087401 168.5
[M+CH3COO]- 293.103051 189.5
[M+Na-2H]- 255.063866 154.2
[M]+ 234.08865142 152.6
[M]- 234.08974858 152.6
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.