CID 114981

Nhap

Structural Information

Molecular Formula

C₁₆H₁₁NO

SMILES

C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)NO

InChI

InChI=1S/C16H11NO/c18-17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-18H

InChIKey

LQWUGNODGKKHOP-UHFFFAOYSA-N

Compound name

N-pyren-1-ylhydroxylamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 42
References: 134
Patents: 233.08406 Da
Monoisotopic Mass: 4.5
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]+	234.091336	147.7
[M+Na]+	256.073278	157.3
[M-H]-	232.076784	152.0
[M+NH4]+	251.117883	168.3
[M+K]+	272.047218	151.6
[M+H-H2O]+	216.081320	140.6
[M+HCOO]-	278.082261	168.9
[M+CH3COO]-	292.097911	160.6
[M+Na-2H]-	254.058726	160.2
[M]+	233.08351142	150.0
[M]-	233.08460858	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe