CID 1550607

Auraptene

Structural Information

Molecular Formula
C19H22O3
SMILES
CC(=CCC/C(=C/COC1=CC2=C(C=C1)C=CC(=O)O2)/C)C
InChI
InChI=1S/C19H22O3/c1-14(2)5-4-6-15(3)11-12-21-17-9-7-16-8-10-19(20)22-18(16)13-17/h5,7-11,13H,4,6,12H2,1-3H3/b15-11+
InChIKey
RSDDHGSKLOSQFK-RVDMUPIBSA-N
Compound name
7-[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

194
References

419
Patents

298.1569 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16418 171.5
[M+Na]+ 321.14612 178.3
[M-H]- 297.14962 176.2
[M+NH4]+ 316.19072 186.7
[M+K]+ 337.12006 175.1
[M+H-H2O]+ 281.15416 164.3
[M+HCOO]- 343.15510 190.9
[M+CH3COO]- 357.17075 205.3
[M+Na-2H]- 319.13157 174.6
[M]+ 298.15635 175.9
[M]- 298.15745 175.9
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.