CID 15939

Paraquat

Structural Information

Molecular Formula
C12H14N2
SMILES
C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C
InChI
InChI=1S/C12H14N2/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12/h3-10H,1-2H3/q+2
InChIKey
INFDPOAKFNIJBF-UHFFFAOYSA-N
Compound name
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

6716
References

54315
Patents

186.11569 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.12297 138.2
[M+Na]+ 209.10491 158.9
[M+NH4]+ 204.14951 149.8
[M+K]+ 225.07885 151.6
[M-H]- 185.10841 146.3
[M+Na-2H]- 207.09036 151.2
[M]+ 186.11514 144.5
[M]- 186.11624 144.5
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