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
9
Annotation Hits

628
References

35380
Patents

184.10005 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.107326 140.8
[M+Na]+ 207.089268 149.0
[M-H]- 183.092774 143.8
[M+NH4]+ 202.133873 158.9
[M+K]+ 223.063208 134.1
[M+H-H2O]+ 167.097310 137.8
[M+HCOO]- 229.098251 159.0
[M+CH3COO]- 243.113901 170.9
[M+Na-2H]- 205.074716 155.9
[M]+ 184.09950142 136.8
[M]- 184.10059858 136.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe