CID 6433254

Brn 2700104

Structural Information

Molecular Formula
C11H9I3O3
SMILES
CC/C(=C\C1=C(C(=C(C=C1I)I)O)I)/C(=O)O
InChI
InChI=1S/C11H9I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h3-4,15H,2H2,1H3,(H,16,17)/b5-3+
InChIKey
DNQIOVWFAMQJPR-HWKANZROSA-N
Compound name
(2E)-2-[(3-hydroxy-2,4,6-triiodophenyl)methylidene]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.7686 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.77588 166.5
[M+Na]+ 592.75782 154.4
[M-H]- 568.76132 155.7
[M+NH4]+ 587.80242 167.9
[M+K]+ 608.73176 167.4
[M+H-H2O]+ 552.76586 154.8
[M+HCOO]- 614.76680 169.4
[M+CH3COO]- 628.78245 225.6
[M+Na-2H]- 590.74327 149.0
[M]+ 569.76805 160.6
[M]- 569.76915 160.6
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.