CID 166470

75397-64-7

Structural Information

Molecular Formula

C₁₇H₁₉NO₂

SMILES

CC1=C(C(=O)C2=CC=CC=C2C1=O)CN3CCCCC3

InChI

InChI=1S/C17H19NO2/c1-12-15(11-18-9-5-2-6-10-18)17(20)14-8-4-3-7-13(14)16(12)19/h3-4,7-8H,2,5-6,9-11H2,1H3

InChIKey

CXUJOSXLNLGXDW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 14
Patents: 269.14157 Da
Monoisotopic Mass: 2.5
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]+	270.148846	162.6
[M+Na]+	292.130788	169.3
[M-H]-	268.134294	168.1
[M+NH4]+	287.175393	178.6
[M+K]+	308.104728	164.5
[M+H-H2O]+	252.138830	154.0
[M+HCOO]-	314.139771	179.3
[M+CH3COO]-	328.155421	199.9
[M+Na-2H]-	290.116236	165.2
[M]+	269.14102142	159.1
[M]-	269.14211858	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe