CID 24828760

Ioflubenzamide i-131

Structural Information

Molecular Formula
C21H25FIN3O3
SMILES
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)NC(=O)C2=CC=C(C=C2)F)[131I]
InChI
InChI=1S/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)/i23+4
InChIKey
UPRRZQGAQRAODM-AWUWEVMDSA-N
Compound name
N-[2-(diethylamino)ethyl]-4-[(4-fluorobenzoyl)amino]-5-(131I)iodanyl-2-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

14
Patents

517.0941 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.10138 220.1
[M+Na]+ 540.08332 221.1
[M+NH4]+ 535.12792 220.0
[M+K]+ 556.05726 217.6
[M-H]- 516.08682 216.4
[M+Na-2H]- 538.06877 210.9
[M]+ 517.09355 217.7
[M]- 517.09465 217.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe