CID 2473

Bunitrolol

Structural Information

Molecular Formula

C₁₄H₂₀N₂O₂

SMILES

CC(C)(C)NCC(COC1=CC=CC=C1C#N)O

InChI

InChI=1S/C14H20N2O2/c1-14(2,3)16-9-12(17)10-18-13-7-5-4-6-11(13)8-15/h4-7,12,16-17H,9-10H2,1-3H3

InChIKey

VCVQSRCYSKKPBA-UHFFFAOYSA-N

Compound name

2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 26
References: 6929
Patents: 248.15248 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	249.159756	162.9
[M+Na]+	271.141698	170.0
[M-H]-	247.145204	164.5
[M+NH4]+	266.186303	177.6
[M+K]+	287.115638	167.3
[M+H-H2O]+	231.149740	150.2
[M+HCOO]-	293.150681	179.8
[M+CH3COO]-	307.166331	206.5
[M+Na-2H]-	269.127146	166.3
[M]+	248.15193142	158.6
[M]-	248.15302858	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe