CID 11828334

111453-32-8

Structural Information

Molecular Formula
C11H11I3N2O5
SMILES
C(C(CO)O)NC(=O)C1=C(C(=C(C(=C1I)N)I)C(=O)O)I
InChI
InChI=1S/C11H11I3N2O5/c12-6-4(10(19)16-1-3(18)2-17)7(13)9(15)8(14)5(6)11(20)21/h3,17-18H,1-2,15H2,(H,16,19)(H,20,21)
InChIKey
URFBLIYCWAORDM-UHFFFAOYSA-N
Compound name
3-amino-5-(2,3-dihydroxypropylcarbamoyl)-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

631.7802 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.78748 205.2
[M+Na]+ 654.76942 192.1
[M+NH4]+ 649.81402 197.7
[M+K]+ 670.74336 197.6
[M-H]- 630.77292 190.1
[M+Na-2H]- 652.75487 182.3
[M]+ 631.77965 196.4
[M]- 631.78075 196.4
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

patents stripe