CID 211043

Diiodoisoxsuprine

Structural Information

Molecular Formula
C18H21I2NO3
SMILES
CC(COC1=CC=CC=C1)NC(C)C(C2=CC(=C(C(=C2)I)O)I)O
InChI
InChI=1S/C18H21I2NO3/c1-11(10-24-14-6-4-3-5-7-14)21-12(2)17(22)13-8-15(19)18(23)16(20)9-13/h3-9,11-12,17,21-23H,10H2,1-2H3
InChIKey
FTYFVLBOLZTEFT-UHFFFAOYSA-N
Compound name
4-[1-hydroxy-2-(1-phenoxypropan-2-ylamino)propyl]-2,6-diiodophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.96106 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.96834 206.6
[M+Na]+ 575.95028 196.2
[M-H]- 551.95378 197.6
[M+NH4]+ 570.99488 208.3
[M+K]+ 591.92422 204.7
[M+H-H2O]+ 535.95832 192.3
[M+HCOO]- 597.95926 213.0
[M+CH3COO]- 611.97491 228.1
[M+Na-2H]- 573.93573 187.1
[M]+ 552.96051 200.8
[M]- 552.96161 200.8
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