CID 55476

3-benzamido-2,4,6-triiodobenzoic acid

Structural Information

Molecular Formula
C14H8I3NO3
SMILES
C1=CC=C(C=C1)C(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I
InChI
InChI=1S/C14H8I3NO3/c15-8-6-9(16)12(11(17)10(8)14(20)21)18-13(19)7-4-2-1-3-5-7/h1-6H,(H,18,19)(H,20,21)
InChIKey
XVRGEZATACQIEI-UHFFFAOYSA-N
Compound name
3-benzamido-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.7638 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.77108 192.3
[M+Na]+ 641.75302 179.4
[M-H]- 617.75652 183.2
[M+NH4]+ 636.79762 191.9
[M+K]+ 657.72696 192.0
[M+H-H2O]+ 601.76106 178.4
[M+HCOO]- 663.76200 196.0
[M+CH3COO]- 677.77765 232.7
[M+Na-2H]- 639.73847 174.3
[M]+ 618.76325 185.4
[M]- 618.76435 185.4
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.