CID 39425

Difenzoquat

Structural Information

Molecular Formula

C₁₇H₁₇N₂

SMILES

CN1C(=CC(=[N+]1C)C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C17H17N2/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15/h3-13H,1-2H3/q+1

InChIKey

LBGPXIPGGRQBJW-UHFFFAOYSA-N

Compound name

1,2-dimethyl-3,5-diphenylpyrazol-2-ium

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 30
References: 30530
Patents: 249.13918 Da
Monoisotopic Mass: 4.3
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]+	250.146456	160.6
[M+Na]+	272.128398	169.8
[M-H]-	248.131904	168.6
[M+NH4]+	267.173003	176.7
[M+K]+	288.102338	158.9
[M+H-H2O]+	232.136440	153.9
[M+HCOO]-	294.137381	183.1
[M+CH3COO]-	308.153031	189.1
[M+Na-2H]-	270.113846	166.7
[M]+	249.13863142	159.9
[M]-	249.13972858	159.9

Literature stripe

literature stripe

Patent stripe

patents stripe