CID 6433253

Cinnamic acid, 3-hydroxy-2,4,6-triiodo-

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]+ 542.744576 160.6
[M+Na]+ 564.726518 149.3
[M-H]- 540.730024 150.0
[M+NH4]+ 559.771123 162.8
[M+K]+ 580.700458 162.2
[M+H-H2O]+ 524.734560 149.1
[M+HCOO]- 586.735501 164.5
[M+CH3COO]- 600.751151 221.6
[M+Na-2H]- 562.711966 144.4
[M]+ 541.73675142 154.7
[M]- 541.73784858 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