CID 9604806

(ne)-1-benzyl-n-ethylidene-5-phenyl-1,2,4-triazole-3-carboxamidine

Structural Information

Molecular Formula
C18H17N5
SMILES
CC=NC(=N)C1=NN(C(=N1)C2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C18H17N5/c1-2-20-16(19)17-21-18(15-11-7-4-8-12-15)23(22-17)13-14-9-5-3-6-10-14/h2-12,19H,13H2,1H3
InChIKey
PBHDDRXKUDWRDF-UHFFFAOYSA-N
Compound name
1-benzyl-N-ethylidene-5-phenyl-1,2,4-triazole-3-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1484 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.15568 172.0
[M+Na]+ 326.13762 179.1
[M-H]- 302.14112 179.3
[M+NH4]+ 321.18222 184.3
[M+K]+ 342.11156 173.0
[M+H-H2O]+ 286.14566 160.5
[M+HCOO]- 348.14660 196.1
[M+CH3COO]- 362.16225 182.7
[M+Na-2H]- 324.12307 176.8
[M]+ 303.14785 171.3
[M]- 303.14895 171.3
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.