CID 6436126

Lorcinadol

Structural Information

Molecular Formula

C₁₇H₁₉ClN₄

SMILES

C1CN(CCN1C/C=C/C2=CC=CC=C2)C3=NN=C(C=C3)Cl

InChI

InChI=1S/C17H19ClN4/c18-16-8-9-17(20-19-16)22-13-11-21(12-14-22)10-4-7-15-5-2-1-3-6-15/h1-9H,10-14H2/b7-4+

InChIKey

NCPBMOFVRBEVJY-QPJJXVBHSA-N

Compound name

3-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyridazine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 475
Patents: 314.12982 Da
Monoisotopic Mass: 3.2
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]+	315.137096	175.8
[M+Na]+	337.119038	182.1
[M-H]-	313.122544	178.2
[M+NH4]+	332.163643	184.7
[M+K]+	353.092978	174.1
[M+H-H2O]+	297.127080	163.2
[M+HCOO]-	359.128021	185.8
[M+CH3COO]-	373.143671	183.9
[M+Na-2H]-	335.104486	179.5
[M]+	314.12927142	172.6
[M]-	314.13036858	172.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe