CID 5746912

3,6-dibutyl-7-hydroxy-4-methyl-2h-1-benzopyran-2-one

Structural Information

Molecular Formula
C18H24O3
SMILES
CCCCC1=CC2=C(C=C1O)OC(=O)C(=C2C)CCCC
InChI
InChI=1S/C18H24O3/c1-4-6-8-13-10-15-12(3)14(9-7-5-2)18(20)21-17(15)11-16(13)19/h10-11,19H,4-9H2,1-3H3
InChIKey
PAHZYYAHSYWEKY-UHFFFAOYSA-N
Compound name
3,6-dibutyl-7-hydroxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.17255 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.179826 168.4
[M+Na]+ 311.161768 177.8
[M-H]- 287.165274 172.7
[M+NH4]+ 306.206373 184.4
[M+K]+ 327.135708 174.3
[M+H-H2O]+ 271.169810 161.8
[M+HCOO]- 333.170751 188.1
[M+CH3COO]- 347.186401 204.7
[M+Na-2H]- 309.147216 171.9
[M]+ 288.17200142 174.6
[M]- 288.17309858 174.6
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.