CID 3735

Iopanoic acid

Structural Information

Molecular Formula
C11H12I3NO2
SMILES
CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O
InChI
InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)
InChIKey
OIRFJRBSRORBCM-UHFFFAOYSA-N
Compound name
2-[(3-amino-2,4,6-triiodophenyl)methyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

597
References

4597
Patents

570.8002 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.80748 182.4
[M+Na]+ 593.78942 171.3
[M+NH4]+ 588.83402 176.8
[M+K]+ 609.76336 176.0
[M-H]- 569.79292 168.7
[M+Na-2H]- 591.77487 162.4
[M]+ 570.79965 174.5
[M]- 570.80075 174.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe