CID 104139

5-methyl-2,4,6-triiodoresorcinol

Structural Information

Molecular Formula
C7H5I3O2
SMILES
CC1=C(C(=C(C(=C1I)O)I)O)I
InChI
InChI=1S/C7H5I3O2/c1-2-3(8)6(11)5(10)7(12)4(2)9/h11-12H,1H3
InChIKey
NFGIAMLWNIWOLG-UHFFFAOYSA-N
Compound name
2,4,6-triiodo-5-methylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.7424 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.74968 150.7
[M+Na]+ 524.73162 140.3
[M-H]- 500.73512 140.5
[M+NH4]+ 519.77622 154.3
[M+K]+ 540.70556 153.7
[M+H-H2O]+ 484.73966 139.8
[M+HCOO]- 546.74060 155.4
[M+CH3COO]- 560.75625 218.4
[M+Na-2H]- 522.71707 135.8
[M]+ 501.74185 145.2
[M]- 501.74295 145.2
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.