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-1-ium
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

30
References

26599
Patents

249.13918 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14646 160.6
[M+Na]+ 272.12840 169.8
[M-H]- 248.13190 168.6
[M+NH4]+ 267.17300 176.7
[M+K]+ 288.10234 158.9
[M+H-H2O]+ 232.13644 153.9
[M+HCOO]- 294.13738 183.1
[M+CH3COO]- 308.15303 189.1
[M+Na-2H]- 270.11385 166.7
[M]+ 249.13863 159.9
[M]- 249.13973 159.9
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