CID 214997

Brn 2160963

Structural Information

Molecular Formula
C10H7I4NO4
SMILES
C(CO)NC(=O)C1=C(C(=C(C(=C1I)I)C(=O)O)I)I
InChI
InChI=1S/C10H7I4NO4/c11-5-3(9(17)15-1-2-16)6(12)8(14)4(7(5)13)10(18)19/h16H,1-2H2,(H,15,17)(H,18,19)
InChIKey
HBJPTHOKQSUISW-UHFFFAOYSA-N
Compound name
4-(2-hydroxyethylcarbamoyl)-2,3,5,6-tetraiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.6554 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.66268 181.0
[M+Na]+ 735.64462 166.8
[M-H]- 711.64812 173.0
[M+NH4]+ 730.68922 179.0
[M+K]+ 751.61856 181.1
[M+H-H2O]+ 695.65266 170.3
[M+HCOO]- 757.65360 180.7
[M+CH3COO]- 771.66925 240.5
[M+Na-2H]- 733.63007 162.4
[M]+ 712.65485 175.3
[M]- 712.65595 175.3
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.