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
10
Annotation Hits

6723
References

57591
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 143.8
[M+Na]+ 209.10491 152.9
[M-H]- 185.10841 148.8
[M+NH4]+ 204.14951 160.4
[M+K]+ 225.07885 138.5
[M+H-H2O]+ 169.11295 141.0
[M+HCOO]- 231.11389 165.2
[M+CH3COO]- 245.12954 171.9
[M+Na-2H]- 207.09036 155.8
[M]+ 186.11514 141.6
[M]- 186.11624 141.6
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