CID 5746912

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

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]+ 289.17983 168.4
[M+Na]+ 311.16177 177.8
[M-H]- 287.16527 172.7
[M+NH4]+ 306.20637 184.4
[M+K]+ 327.13571 174.3
[M+H-H2O]+ 271.16981 161.8
[M+HCOO]- 333.17075 188.1
[M+CH3COO]- 347.18640 204.7
[M+Na-2H]- 309.14722 171.9
[M]+ 288.17200 174.6
[M]- 288.17310 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.