CID 215003

Brn 2188790

Structural Information

Molecular Formula
C14H12I4N2O6
SMILES
CN(CC(=O)O)C(=O)C1=C(C(=C(C(=C1I)I)C(=O)N(C)CC(=O)O)I)I
InChI
InChI=1S/C14H12I4N2O6/c1-19(3-5(21)22)13(25)7-9(15)11(17)8(12(18)10(7)16)14(26)20(2)4-6(23)24/h3-4H2,1-2H3,(H,21,22)(H,23,24)
InChIKey
QFHTZSNIBMPXCL-UHFFFAOYSA-N
Compound name
2-[[4-[carboxymethyl(methyl)carbamoyl]-2,3,5,6-tetraiodobenzoyl]-methylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

811.6874 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.69468 218.7
[M+Na]+ 834.67662 204.9
[M+NH4]+ 829.72122 210.9
[M+K]+ 850.65056 210.0
[M-H]- 810.68012 205.0
[M+Na-2H]- 832.66207 200.2
[M]+ 811.68685 210.6
[M]- 811.68795 210.6
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.