CID 200550

2240-96-2

Structural Information

Molecular Formula
C16H17N4
SMILES
CC1=CC=CC=C1N[N+]2=CN(N=C2)C3=CC=CC=C3C
InChI
InChI=1S/C16H17N4/c1-13-7-3-5-9-15(13)18-19-11-17-20(12-19)16-10-6-4-8-14(16)2/h3-12,18H,1-2H3/q+1
InChIKey
YDSQGMUYVZFFOE-UHFFFAOYSA-N
Compound name
N,1-bis(2-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]+ 266.152596 163.2
[M+Na]+ 288.134538 171.8
[M-H]- 264.138044 169.9
[M+NH4]+ 283.179143 176.8
[M+K]+ 304.108478 160.7
[M+H-H2O]+ 248.142580 155.3
[M+HCOO]- 310.143521 185.6
[M+CH3COO]- 324.159171 193.6
[M+Na-2H]- 286.119986 170.7
[M]+ 265.14477142 161.9
[M]- 265.14586858 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.