CID 44146011

Einecs 281-650-4

Structural Information

Molecular Formula
C18H21N6
SMILES
CN1C=[N+](C(=N1)N=NC2=CC=C(C=C2)N(C)CC3=CC=CC=C3)C
InChI
InChI=1S/C18H21N6/c1-22(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)19-20-18-21-24(3)14-23(18)2/h4-12,14H,13H2,1-3H3/q+1
InChIKey
OQEYUHNSQQCQOJ-UHFFFAOYSA-N
Compound name
N-benzyl-4-[(1,4-dimethyl-1,2,4-triazol-4-ium-3-yl)diazenyl]-N-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.18277 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.19005 177.4
[M+Na]+ 344.17199 184.5
[M-H]- 320.17549 187.9
[M+NH4]+ 339.21659 189.9
[M+K]+ 360.14593 175.3
[M+H-H2O]+ 304.18003 167.6
[M+HCOO]- 366.18097 204.8
[M+CH3COO]- 380.19662 216.0
[M+Na-2H]- 342.15744 185.4
[M]+ 321.18222 179.5
[M]- 321.18332 179.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.