CID 41997

56795-20-1

Structural Information

Molecular Formula

C₁₂H₁₉FN₂O

SMILES

CC(C)(C)NCC(C1=CC(=C(C=C1)N)F)O

InChI

InChI=1S/C12H19FN2O/c1-12(2,3)15-7-11(16)8-4-5-10(14)9(13)6-8/h4-6,11,15-16H,7,14H2,1-3H3

InChIKey

IPBUQGQOWCKZHO-UHFFFAOYSA-N

Compound name

1-(4-amino-3-fluorophenyl)-2-(tert-butylamino)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 226.14815 Da
Monoisotopic Mass: 1.0
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]+	227.15543	152.6
[M+Na]+	249.13737	158.7
[M-H]-	225.14087	153.3
[M+NH4]+	244.18197	169.8
[M+K]+	265.11131	155.9
[M+H-H2O]+	209.14541	145.9
[M+HCOO]-	271.14635	172.6
[M+CH3COO]-	285.16200	194.7
[M+Na-2H]-	247.12282	155.6
[M]+	226.14760	149.0
[M]-	226.14870	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe