CID 200817

2773-20-8

Structural Information

Molecular Formula
C16H17N4
SMILES
CC1=CC=C(C=C1)N[N+]2=CN(N=C2)C3=CC=C(C=C3)C
InChI
InChI=1S/C16H17N4/c1-13-3-7-15(8-4-13)18-19-11-17-20(12-19)16-9-5-14(2)6-10-16/h3-12,18H,1-2H3/q+1
InChIKey
XCFDFRQMPASDLQ-UHFFFAOYSA-N
Compound name
N,1-bis(4-methylphenyl)-1,2,4-triazol-4-ium-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.14532 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.15260 163.2
[M+Na]+ 288.13454 171.8
[M-H]- 264.13804 169.9
[M+NH4]+ 283.17914 176.8
[M+K]+ 304.10848 160.7
[M+H-H2O]+ 248.14258 155.3
[M+HCOO]- 310.14352 185.6
[M+CH3COO]- 324.15917 193.6
[M+Na-2H]- 286.11999 170.7
[M]+ 265.14477 161.9
[M]- 265.14587 161.9
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.