CID 5746911

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

Structural Information

Molecular Formula
C17H22O3
SMILES
CCCCC1=C(C2=C(C=C(C(=C2)CCC)O)OC1=O)C
InChI
InChI=1S/C17H22O3/c1-4-6-8-13-11(3)14-9-12(7-5-2)15(18)10-16(14)20-17(13)19/h9-10,18H,4-8H2,1-3H3
InChIKey
GLWYDLLOCJYACJ-UHFFFAOYSA-N
Compound name
3-butyl-7-hydroxy-4-methyl-6-propylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1569 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.16418 163.6
[M+Na]+ 297.14612 173.4
[M-H]- 273.14962 168.2
[M+NH4]+ 292.19072 180.2
[M+K]+ 313.12006 170.2
[M+H-H2O]+ 257.15416 157.2
[M+HCOO]- 319.15510 183.7
[M+CH3COO]- 333.17075 201.7
[M+Na-2H]- 295.13157 167.7
[M]+ 274.15635 169.5
[M]- 274.15745 169.5
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.