CID 216973

37938-58-2

Structural Information

Molecular Formula
C10H10I2N2O3
SMILES
C1=C(C(=CC(=C1NC(=O)CCC(=O)O)I)I)N
InChI
InChI=1S/C10H10I2N2O3/c11-5-3-6(12)8(4-7(5)13)14-9(15)1-2-10(16)17/h3-4H,1-2,13H2,(H,14,15)(H,16,17)
InChIKey
NCNKYRKUCYVFGT-UHFFFAOYSA-N
Compound name
4-(5-amino-2,4-diiodoanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.87808 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.88536 178.1
[M+Na]+ 482.86730 170.2
[M-H]- 458.87080 168.7
[M+NH4]+ 477.91190 183.6
[M+K]+ 498.84124 179.6
[M+H-H2O]+ 442.87534 165.5
[M+HCOO]- 504.87628 188.5
[M+CH3COO]- 518.89193 215.8
[M+Na-2H]- 480.85275 160.8
[M]+ 459.87753 171.9
[M]- 459.87863 171.9
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

No patent data available for this compound.