CID 216971

37934-66-0

Structural Information

Molecular Formula
C13H16I2N2O3
SMILES
CCN(C1=C(C=C(C(=C1)N)I)I)C(=O)CCCC(=O)O
InChI
InChI=1S/C13H16I2N2O3/c1-2-17(12(18)4-3-5-13(19)20)11-7-10(16)8(14)6-9(11)15/h6-7H,2-5,16H2,1H3,(H,19,20)
InChIKey
XXEICVQAMIHOON-UHFFFAOYSA-N
Compound name
5-(5-amino-N-ethyl-2,4-diiodoanilino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.92505 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.93233 188.8
[M+Na]+ 524.91427 180.0
[M-H]- 500.91777 180.1
[M+NH4]+ 519.95887 193.5
[M+K]+ 540.88821 190.0
[M+H-H2O]+ 484.92231 175.7
[M+HCOO]- 546.92325 198.8
[M+CH3COO]- 560.93890 225.4
[M+Na-2H]- 522.89972 169.8
[M]+ 501.92450 184.4
[M]- 501.92560 184.4
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.