CID 123825

3-iodopindolol

Structural Information

Molecular Formula
C14H19IN2O2
SMILES
CC(C)NC[C@@H](COC1=CC=CC2=C1C(=CN2)[125I])O
InChI
InChI=1S/C14H19IN2O2/c1-9(2)16-6-10(18)8-19-13-5-3-4-12-14(13)11(15)7-17-12/h3-5,7,9-10,16-18H,6,8H2,1-2H3/t10-/m0/s1/i15-2
InChIKey
LOMQONAZKMLAOB-BDIJBZSESA-N
Compound name
(2S)-1-[(3-(125I)iodanyl-1H-indol-4-yl)oxy]-3-(propan-2-ylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

94
References

9
Patents

372.0493 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.05658 173.0
[M+Na]+ 395.03852 172.5
[M-H]- 371.04202 166.7
[M+NH4]+ 390.08312 184.7
[M+K]+ 411.01246 174.4
[M+H-H2O]+ 355.04656 162.5
[M+HCOO]- 417.04750 187.7
[M+CH3COO]- 431.06315 204.4
[M+Na-2H]- 393.02397 163.3
[M]+ 372.04875 171.3
[M]- 372.04985 171.3
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