CID 187238

(-)-iodocyanopindolol

Structural Information

Molecular Formula
C16H20IN3O2
SMILES
CC(C)(C)NCC(COC1=CC=CC2=C1C(=C(N2)C#N)I)O
InChI
InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3
InChIKey
JBLUMBNIBNHRSO-UHFFFAOYSA-N
Compound name
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-iodo-1H-indole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

735
References

491
Patents

413.06003 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.06731 190.1
[M+Na]+ 436.04925 192.6
[M-H]- 412.05275 184.0
[M+NH4]+ 431.09385 199.2
[M+K]+ 452.02319 192.5
[M+H-H2O]+ 396.05729 173.9
[M+HCOO]- 458.05823 200.5
[M+CH3COO]- 472.07388 220.2
[M+Na-2H]- 434.03470 180.9
[M]+ 413.05948 184.2
[M]- 413.06058 184.2
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