CID 68618

Iodocyanopindolol

Structural Information

Molecular Formula
C15H18IN3O2
SMILES
CC(C)NCC(COC1=CC=CC2=C1C(=C(N2)C#N)I)O
InChI
InChI=1S/C15H18IN3O2/c1-9(2)18-7-10(20)8-21-13-5-3-4-11-14(13)15(16)12(6-17)19-11/h3-5,9-10,18-20H,7-8H2,1-2H3
InChIKey
WGSPBWSPJOBKNT-UHFFFAOYSA-N
Compound name
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-iodo-1H-indole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

732
References

540
Patents

399.04437 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.05165 182.2
[M+Na]+ 422.03359 184.5
[M-H]- 398.03709 176.0
[M+NH4]+ 417.07819 191.6
[M+K]+ 438.00753 184.4
[M+H-H2O]+ 382.04163 165.6
[M+HCOO]- 444.04257 193.5
[M+CH3COO]- 458.05822 218.7
[M+Na-2H]- 420.01904 171.9
[M]+ 399.04382 176.1
[M]- 399.04492 176.1
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