CID 214999

Brn 2170927

Structural Information

Molecular Formula
C11H9I4NO5
SMILES
C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)I)C(=O)O)I)I
InChI
InChI=1S/C11H9I4NO5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)5(8(6)14)11(20)21/h3,17-18H,1-2H2,(H,16,19)(H,20,21)
InChIKey
AUPUNWGXDHNWJN-UHFFFAOYSA-N
Compound name
4-(2,3-dihydroxypropylcarbamoyl)-2,3,5,6-tetraiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

742.666 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.67328 187.3
[M+Na]+ 765.65522 172.6
[M-H]- 741.65872 178.9
[M+NH4]+ 760.69982 184.5
[M+K]+ 781.62916 187.0
[M+H-H2O]+ 725.66326 176.5
[M+HCOO]- 787.66420 185.9
[M+CH3COO]- 801.67985 242.0
[M+Na-2H]- 763.64067 167.7
[M]+ 742.66545 181.3
[M]- 742.66655 181.3
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.