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]+ 245.080836 149.2
[M+Na]+ 267.062778 161.7
[M-H]- 243.066284 156.7
[M+NH4]+ 262.107383 177.3
[M+K]+ 283.036718 159.6
[M+H-H2O]+ 227.070820 147.9
[M+HCOO]- 289.071761 168.2
[M+CH3COO]- 303.087411 164.3
[M+Na-2H]- 265.048226 155.0
[M]+ 244.07301142 155.0
[M]- 244.07410858 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.