CID 216465

Geodin

Structural Information

Molecular Formula
C17H12Cl2O7
SMILES
CC1=C(C(=C2C(=C1Cl)OC3(C2=O)C(=CC(=O)C=C3OC)C(=O)OC)O)Cl
InChI
InChI=1S/C17H12Cl2O7/c1-6-11(18)13(21)10-14(12(6)19)26-17(15(10)22)8(16(23)25-3)4-7(20)5-9(17)24-2/h4-5,21H,1-3H3
InChIKey
LUBKKVGXMXTXOZ-UHFFFAOYSA-N
Compound name
methyl 5,7-dichloro-4-hydroxy-5'-methoxy-6-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexa-1,4-diene]-1'-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27
References

635
Patents

397.996 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.00328 177.8
[M+Na]+ 420.98522 191.6
[M-H]- 396.98872 185.4
[M+NH4]+ 416.02982 194.9
[M+K]+ 436.95916 187.9
[M+H-H2O]+ 380.99326 175.2
[M+HCOO]- 442.99420 187.8
[M+CH3COO]- 457.00985 217.7
[M+Na-2H]- 418.97067 178.9
[M]+ 397.99545 188.8
[M]- 397.99655 188.8
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