CID 216972

5'-amino-2',4'-diiodo-n-ethylsuccinanilic acid

Structural Information

Molecular Formula
C12H14I2N2O3
SMILES
CCN(C1=C(C=C(C(=C1)N)I)I)C(=O)CCC(=O)O
InChI
InChI=1S/C12H14I2N2O3/c1-2-16(11(17)3-4-12(18)19)10-6-9(15)7(13)5-8(10)14/h5-6H,2-4,15H2,1H3,(H,18,19)
InChIKey
JMRAFCANAAHDHH-UHFFFAOYSA-N
Compound name
4-(5-amino-N-ethyl-2,4-diiodoanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.9094 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.91668 184.2
[M+Na]+ 510.89862 175.8
[M-H]- 486.90212 175.7
[M+NH4]+ 505.94322 189.3
[M+K]+ 526.87256 185.9
[M+H-H2O]+ 470.90666 171.3
[M+HCOO]- 532.90760 194.5
[M+CH3COO]- 546.92325 223.1
[M+Na-2H]- 508.88407 165.7
[M]+ 487.90885 179.6
[M]- 487.90995 179.6
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.