CID 68673

Pargolol

Structural Information

Molecular Formula

C₁₆H₂₃NO₃

SMILES

CC(C)(C)NCC(COC1=CC=CC=C1OCC#C)O

InChI

InChI=1S/C16H23NO3/c1-5-10-19-14-8-6-7-9-15(14)20-12-13(18)11-17-16(2,3)4/h1,6-9,13,17-18H,10-12H2,2-4H3

InChIKey

UFNAECVCKNHAKN-UHFFFAOYSA-N

Compound name

1-(tert-butylamino)-3-(2-prop-2-ynoxyphenoxy)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 174
Patents: 277.1678 Da
Monoisotopic Mass: 2.3
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]+	278.17508	169.7
[M+Na]+	300.15702	176.5
[M-H]-	276.16052	170.0
[M+NH4]+	295.20162	183.1
[M+K]+	316.13096	173.1
[M+H-H2O]+	260.16506	157.3
[M+HCOO]-	322.16600	184.1
[M+CH3COO]-	336.18165	206.9
[M+Na-2H]-	298.14247	171.7
[M]+	277.16725	166.5
[M]-	277.16835	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe