CID 207370

Brn 2226188

Structural Information

Molecular Formula
C12H10I4N2O4
SMILES
CNC(=O)C1=C(C(=C(C(=C1I)I)C(=O)N(C)CC(=O)O)I)I
InChI
InChI=1S/C12H10I4N2O4/c1-17-11(21)5-7(13)9(15)6(10(16)8(5)14)12(22)18(2)3-4(19)20/h3H2,1-2H3,(H,17,21)(H,19,20)
InChIKey
OXQOLFLAAUXSDS-UHFFFAOYSA-N
Compound name
2-[methyl-[2,3,5,6-tetraiodo-4-(methylcarbamoyl)benzoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

753.6819 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 754.68918 181.0
[M+Na]+ 776.67112 166.6
[M-H]- 752.67462 174.2
[M+NH4]+ 771.71572 178.9
[M+K]+ 792.64506 181.6
[M+H-H2O]+ 736.67916 170.2
[M+HCOO]- 798.68010 181.5
[M+CH3COO]- 812.69575 246.6
[M+Na-2H]- 774.65657 162.3
[M]+ 753.68135 176.1
[M]- 753.68245 176.1
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.