CID 6433253

Brn 2654925

Structural Information

Molecular Formula
C9H5I3O3
SMILES
C1=C(C(=C(C(=C1I)O)I)/C=C/C(=O)O)I
InChI
InChI=1S/C9H5I3O3/c10-5-3-6(11)9(15)8(12)4(5)1-2-7(13)14/h1-3,15H,(H,13,14)/b2-1+
InChIKey
VCVUEGFATUMQIL-OWOJBTEDSA-N
Compound name
(E)-3-(3-hydroxy-2,4,6-triiodophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

541.7373 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.74458 160.6
[M+Na]+ 564.72652 149.3
[M-H]- 540.73002 150.0
[M+NH4]+ 559.77112 162.8
[M+K]+ 580.70046 162.2
[M+H-H2O]+ 524.73456 149.1
[M+HCOO]- 586.73550 164.5
[M+CH3COO]- 600.75115 221.6
[M+Na-2H]- 562.71197 144.4
[M]+ 541.73675 154.7
[M]- 541.73785 154.7
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