CID 6435493

Brn 3143349

Structural Information

Molecular Formula
C10H7I3O3
SMILES
C1=C(C=C(C(=C1I)OC/C=C/C(=O)O)I)I
InChI
InChI=1S/C10H7I3O3/c11-6-4-7(12)10(8(13)5-6)16-3-1-2-9(14)15/h1-2,4-5H,3H2,(H,14,15)/b2-1+
InChIKey
NELVKAUNCZYYSO-OWOJBTEDSA-N
Compound name
(E)-4-(2,4,6-triiodophenoxy)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.7529 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.76018 165.7
[M+Na]+ 578.74212 153.8
[M-H]- 554.74562 155.3
[M+NH4]+ 573.78672 167.7
[M+K]+ 594.71606 167.0
[M+H-H2O]+ 538.75016 153.6
[M+HCOO]- 600.75110 170.2
[M+CH3COO]- 614.76675 224.0
[M+Na-2H]- 576.72757 149.6
[M]+ 555.75235 160.8
[M]- 555.75345 160.8
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.