CID 65961

Raxofelast

Structural Information

Molecular Formula
C15H18O5
SMILES
CC1=C(C(=C(C2=C1OC(C2)CC(=O)O)C)OC(=O)C)C
InChI
InChI=1S/C15H18O5/c1-7-8(2)15-12(5-11(20-15)6-13(17)18)9(3)14(7)19-10(4)16/h11H,5-6H2,1-4H3,(H,17,18)
InChIKey
QLWBKUUORSULMI-UHFFFAOYSA-N
Compound name
2-(5-acetyloxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

493
Patents

278.11542 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 161.2
[M+Na]+ 301.10464 170.2
[M-H]- 277.10814 165.9
[M+NH4]+ 296.14924 179.0
[M+K]+ 317.07858 169.2
[M+H-H2O]+ 261.11268 156.6
[M+HCOO]- 323.11362 179.9
[M+CH3COO]- 337.12927 200.7
[M+Na-2H]- 299.09009 161.1
[M]+ 278.11487 166.7
[M]- 278.11597 166.7
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.