CID 121063

Brn 2666360

Structural Information

Molecular Formula
C10H8I3NO4
SMILES
C1=C(C(=C(C(=C1I)O)I)NC(=O)CCC(=O)O)I
InChI
InChI=1S/C10H8I3NO4/c11-4-3-5(12)10(18)8(13)9(4)14-6(15)1-2-7(16)17/h3,18H,1-2H2,(H,14,15)(H,16,17)
InChIKey
XRSMSKBZGDJGAX-UHFFFAOYSA-N
Compound name
4-(3-hydroxy-2,4,6-triiodoanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.7588 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.76608 175.2
[M+Na]+ 609.74802 162.7
[M-H]- 585.75152 164.6
[M+NH4]+ 604.79262 175.9
[M+K]+ 625.72196 176.2
[M+H-H2O]+ 569.75606 163.0
[M+HCOO]- 631.75700 178.8
[M+CH3COO]- 645.77265 228.1
[M+Na-2H]- 607.73347 157.5
[M]+ 586.75825 169.4
[M]- 586.75935 169.4
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.