CID 502599

5718-82-1

Structural Information

Molecular Formula

C₁₆H₁₇NO₃

SMILES

C1CCN(CC1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O

InChI

InChI=1S/C16H17NO3/c18-14-11-6-2-3-7-12(11)15(19)16(20)13(14)10-17-8-4-1-5-9-17/h2-3,6-7,18H,1,4-5,8-10H2

InChIKey

FJXGGQPDMLJXJZ-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(piperidin-1-ylmethyl)naphthalene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1
Patents: 271.12085 Da
Monoisotopic Mass: 1.5
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]+	272.128126	161.5
[M+Na]+	294.110068	168.1
[M-H]-	270.113574	165.8
[M+NH4]+	289.154673	176.6
[M+K]+	310.084008	163.4
[M+H-H2O]+	254.118110	153.3
[M+HCOO]-	316.119051	177.2
[M+CH3COO]-	330.134701	196.6
[M+Na-2H]-	292.095516	164.4
[M]+	271.12030142	157.3
[M]-	271.12139858	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe