CID 20641109

161728-47-8

Structural Information

Molecular Formula
C17H14I2O3
SMILES
CCCCOC1=CC2=C(C=C1)C=C3C=C(C(=O)C(=C3O2)I)I
InChI
InChI=1S/C17H14I2O3/c1-2-3-6-21-12-5-4-10-7-11-8-13(18)16(20)15(19)17(11)22-14(10)9-12/h4-5,7-9H,2-3,6H2,1H3
InChIKey
NWJGNGXQBFMZLI-UHFFFAOYSA-N
Compound name
6-butoxy-2,4-diiodoxanthen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

519.90326 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.91054 178.2
[M+Na]+ 542.89248 173.5
[M-H]- 518.89598 171.4
[M+NH4]+ 537.93708 183.9
[M+K]+ 558.86642 182.0
[M+H-H2O]+ 502.90052 164.7
[M+HCOO]- 564.90146 187.3
[M+CH3COO]- 578.91711 224.6
[M+Na-2H]- 540.87793 166.8
[M]+ 519.90271 177.9
[M]- 519.90381 177.9
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

patents stripe