CID 158219

Benzocantharidin

Structural Information

Molecular Formula
C14H12O4
SMILES
C[C@@]12[C@H]3C4=CC=CC=C4[C@@H]([C@@]1(C(=O)OC2=O)C)O3
InChI
InChI=1S/C14H12O4/c1-13-9-7-5-3-4-6-8(7)10(17-9)14(13,2)12(16)18-11(13)15/h3-6,9-10H,1-2H3/t9-,10+,13+,14-
InChIKey
FJDBOPOHCNHIFM-DHPDLVEQSA-N
Compound name
(1R,8S,9R,13S)-9,13-dimethyl-11,14-dioxatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.07356 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.08084 149.8
[M+Na]+ 267.06278 160.2
[M+NH4]+ 262.10738 161.8
[M+K]+ 283.03672 157.1
[M-H]- 243.06628 152.6
[M+Na-2H]- 265.04823 151.4
[M]+ 244.07301 152.3
[M]- 244.07411 152.3
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.