CID 25220

10389-22-7

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₃

SMILES

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

InChI

InChI=1S/C12H18N2O3/c1-2-3-8-13-9-12(15)10-4-6-11(7-5-10)14(16)17/h4-7,12-13,15H,2-3,8-9H2,1H3

InChIKey

SKHNBYPLOOMSKS-UHFFFAOYSA-N

Compound name

2-(butylamino)-1-(4-nitrophenyl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 238.13174 Da
Monoisotopic Mass: 1.7
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]+	239.139016	154.0
[M+Na]+	261.120958	158.1
[M-H]-	237.124464	155.7
[M+NH4]+	256.165563	169.7
[M+K]+	277.094898	151.7
[M+H-H2O]+	221.129000	151.8
[M+HCOO]-	283.129941	177.4
[M+CH3COO]-	297.145591	187.7
[M+Na-2H]-	259.106406	159.3
[M]+	238.13119142	152.3
[M]-	238.13228858	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe