CID 55475

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

Structural Information

Molecular Formula
C8H4I3NO3
SMILES
C1=C(C(=C(C(=C1I)NC=O)I)C(=O)O)I
InChI
InChI=1S/C8H4I3NO3/c9-3-1-4(10)7(12-2-13)6(11)5(3)8(14)15/h1-2H,(H,12,13)(H,14,15)
InChIKey
YVQSKAMNPPEZTR-UHFFFAOYSA-N
Compound name
3-formamido-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.7325 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.73978 162.4
[M+Na]+ 565.72172 150.9
[M-H]- 541.72522 152.6
[M+NH4]+ 560.76632 164.6
[M+K]+ 581.69566 164.4
[M+H-H2O]+ 525.72976 150.4
[M+HCOO]- 587.73070 167.8
[M+CH3COO]- 601.74635 224.6
[M+Na-2H]- 563.70717 146.7
[M]+ 542.73195 156.9
[M]- 542.73305 156.9
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