CID 5746911

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

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]+ 275.164176 163.6
[M+Na]+ 297.146118 173.4
[M-H]- 273.149624 168.2
[M+NH4]+ 292.190723 180.2
[M+K]+ 313.120058 170.2
[M+H-H2O]+ 257.154160 157.2
[M+HCOO]- 319.155101 183.7
[M+CH3COO]- 333.170751 201.7
[M+Na-2H]- 295.131566 167.7
[M]+ 274.15635142 169.5
[M]- 274.15744858 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.