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 188.4
[M+Na]+ 779.67082 173.7
[M-H]- 755.67432 180.4
[M+NH4]+ 774.71542 185.7
[M+K]+ 795.64476 188.3
[M+H-H2O]+ 739.67886 177.5
[M+HCOO]- 801.67980 187.4
[M+CH3COO]- 815.69545 243.9
[M+Na-2H]- 777.65627 168.9
[M]+ 756.68105 183.2
[M]- 756.68215 183.2
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.