CID 6795

Diquat

Structural Information

Molecular Formula

C₁₂H₁₂N₂

SMILES

C1C[N+]2=CC=CC=C2C3=CC=CC=[N+]31

InChI

InChI=1S/C12H12N2/c1-3-7-13-9-10-14-8-4-2-6-12(14)11(13)5-1/h1-8H,9-10H2/q+2

InChIKey

SYJFEGQWDCRVNX-UHFFFAOYSA-N

Compound name

7,10-diazoniatricyclo[8.4.0.02,7]tetradeca-1(14),2,4,6,10,12-hexaene

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 619
References: 29944
Patents: 184.10005 Da
Monoisotopic Mass: 1.4
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]+	185.10733	134.6
[M+Na]+	207.08927	154.9
[M+NH4]+	202.13387	147.5
[M+K]+	223.06321	147.1
[M-H]-	183.09277	142.0
[M+Na-2H]-	205.07472	145.8
[M]+	184.09950	140.6
[M]-	184.10060	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe