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
(1S,8R,9S,13R)-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 149.2
[M+Na]+ 267.06278 161.7
[M-H]- 243.06628 156.7
[M+NH4]+ 262.10738 177.3
[M+K]+ 283.03672 159.6
[M+H-H2O]+ 227.07082 147.9
[M+HCOO]- 289.07176 168.2
[M+CH3COO]- 303.08741 164.3
[M+Na-2H]- 265.04823 155.0
[M]+ 244.07301 155.0
[M]- 244.07411 155.0
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.