CID 6435493

Crotonic acid, 4-(2,4,6-triiodophenoxy)-

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]+ 556.760176 165.7
[M+Na]+ 578.742118 153.8
[M-H]- 554.745624 155.3
[M+NH4]+ 573.786723 167.7
[M+K]+ 594.716058 167.0
[M+H-H2O]+ 538.750160 153.6
[M+HCOO]- 600.751101 170.2
[M+CH3COO]- 614.766751 224.0
[M+Na-2H]- 576.727566 149.6
[M]+ 555.75235142 160.8
[M]- 555.75344858 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.