CID 458017

Nsc636672

Structural Information

Molecular Formula
C12H12I2O4
SMILES
COC1=C(C(=C(C2=C1C3CCOC3O2)I)OC)I
InChI
InChI=1S/C12H12I2O4/c1-15-9-6-5-3-4-17-12(5)18-10(6)8(14)11(16-2)7(9)13/h5,12H,3-4H2,1-2H3
InChIKey
VHEQJWAVLIMVCO-UHFFFAOYSA-N
Compound name
5,7-diiodo-6,8-dimethoxy-1,2,3a,8b-tetrahydrofuro[2,3-b][1]benzofuran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.8825 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.88978 160.9
[M+Na]+ 496.87172 156.5
[M-H]- 472.87522 155.5
[M+NH4]+ 491.91632 170.4
[M+K]+ 512.84566 167.5
[M+H-H2O]+ 456.87976 151.3
[M+HCOO]- 518.88070 170.1
[M+CH3COO]- 532.89635 215.8
[M+Na-2H]- 494.85717 147.6
[M]+ 473.88195 161.0
[M]- 473.88305 161.0
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.