CID 48922

Benzoic acid, 3,5-bis(formamido)-2,4,6-triiodo-

Structural Information

Molecular Formula
C9H5I3N2O4
SMILES
C(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC=O)I
InChI
InChI=1S/C9H5I3N2O4/c10-4-3(9(17)18)5(11)8(14-2-16)6(12)7(4)13-1-15/h1-2H,(H,13,15)(H,14,16)(H,17,18)
InChIKey
LZVYTVQEXANZSA-UHFFFAOYSA-N
Compound name
3,5-diformamido-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.7383 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.74558 173.0
[M+Na]+ 608.72752 161.2
[M-H]- 584.73102 163.5
[M+NH4]+ 603.77212 174.0
[M+K]+ 624.70146 174.7
[M+H-H2O]+ 568.73556 160.6
[M+HCOO]- 630.73650 178.9
[M+CH3COO]- 644.75215 231.0
[M+Na-2H]- 606.71297 156.5
[M]+ 585.73775 167.9
[M]- 585.73885 167.9
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