CID 14376446

Anisocoumarin e

Structural Information

Molecular Formula
C19H22O4
SMILES
CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC=C(C)C
InChI
InChI=1S/C19H22O4/c1-12(2)9-10-22-17-7-5-14-6-8-18(21)23-19(14)15(17)11-16(20)13(3)4/h5-9,13H,10-11H2,1-4H3
InChIKey
XWQPFCRDLSVCLK-UHFFFAOYSA-N
Compound name
7-(3-methylbut-2-enoxy)-8-(3-methyl-2-oxobutyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1518 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15908 173.4
[M+Na]+ 337.14102 180.6
[M-H]- 313.14452 178.5
[M+NH4]+ 332.18562 188.0
[M+K]+ 353.11496 178.7
[M+H-H2O]+ 297.14906 166.3
[M+HCOO]- 359.15000 192.0
[M+CH3COO]- 373.16565 210.3
[M+Na-2H]- 335.12647 174.8
[M]+ 314.15125 179.2
[M]- 314.15235 179.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.