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 186.8
[M+Na]+ 834.67662 172.0
[M-H]- 810.68012 180.3
[M+NH4]+ 829.72122 183.7
[M+K]+ 850.65056 187.6
[M+H-H2O]+ 794.68466 176.0
[M+HCOO]- 856.68560 186.6
[M+CH3COO]- 870.70125 250.8
[M+Na-2H]- 832.66207 167.2
[M]+ 811.68685 182.7
[M]- 811.68795 182.7
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.