CID 6317

Nifenalol

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₃

SMILES

CC(C)NCC(C1=CC=C(C=C1)[N+](=O)[O-])O

InChI

InChI=1S/C11H16N2O3/c1-8(2)12-7-11(14)9-3-5-10(6-4-9)13(15)16/h3-6,8,11-12,14H,7H2,1-2H3

InChIKey

UAORFCGRZIGNCI-UHFFFAOYSA-N

Compound name

1-(4-nitrophenyl)-2-(propan-2-ylamino)ethanol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 29
References: 2191
Patents: 224.11609 Da
Monoisotopic Mass: 1.1
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]+	225.12337	149.1
[M+Na]+	247.10531	153.4
[M-H]-	223.10881	151.1
[M+NH4]+	242.14991	165.3
[M+K]+	263.07925	147.9
[M+H-H2O]+	207.11335	147.3
[M+HCOO]-	269.11429	171.9
[M+CH3COO]-	283.12994	185.4
[M+Na-2H]-	245.09076	153.8
[M]+	224.11554	146.4
[M]-	224.11664	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe