CID 13343540

(s)-auraptenol

Structural Information

Molecular Formula
C15H16O4
SMILES
CC(=C)C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O
InChI
InChI=1S/C15H16O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7,12,16H,1,8H2,2-3H3
InChIKey
SQSRYWNOKPJENY-UHFFFAOYSA-N
Compound name
8-(2-hydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

260.10486 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11214 156.6
[M+Na]+ 283.09408 169.9
[M+NH4]+ 278.13868 163.7
[M+K]+ 299.06802 164.6
[M-H]- 259.09758 159.1
[M+Na-2H]- 281.07953 161.0
[M]+ 260.10431 159.2
[M]- 260.10541 159.2
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

patents stripe