CID 215004

Brn 2173564

Structural Information

Molecular Formula
C12H11I4NO5
SMILES
C(CO)N(CCO)C(=O)C1=C(C(=C(C(=C1I)I)C(=O)O)I)I
InChI
InChI=1S/C12H11I4NO5/c13-7-5(11(20)17(1-3-18)2-4-19)8(14)10(16)6(9(7)15)12(21)22/h18-19H,1-4H2,(H,21,22)
InChIKey
NKQSWOUDXBMAJU-UHFFFAOYSA-N
Compound name
4-[bis(2-hydroxyethyl)carbamoyl]-2,3,5,6-tetraiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.6816 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.68888 205.2
[M+Na]+ 779.67082 192.1
[M+NH4]+ 774.71542 198.0
[M+K]+ 795.64476 197.2
[M-H]- 755.67432 191.7
[M+Na-2H]- 777.65627 187.7
[M]+ 756.68105 197.3
[M]- 756.68215 197.3
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.