CID 9604812

(ne)-1-[(e)-cinnamyl]-n-ethylidene-5-(p-tolyl)-1,2,4-triazole-3-carboxamidine

Structural Information

Molecular Formula
C21H21N5
SMILES
CC=NC(=N)C1=NN(C(=N1)C2=CC=C(C=C2)C)C/C=C/C3=CC=CC=C3
InChI
InChI=1S/C21H21N5/c1-3-23-19(22)20-24-21(18-13-11-16(2)12-14-18)26(25-20)15-7-10-17-8-5-4-6-9-17/h3-14,22H,15H2,1-2H3/b10-7+,22-19?,23-3?
InChIKey
LZAAFRMEHPYDAZ-MYTYXOCNSA-N
Compound name
N-ethylidene-5-(4-methylphenyl)-1-[(E)-3-phenylprop-2-enyl]-1,2,4-triazole-3-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1797 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.18698 185.6
[M+Na]+ 366.16892 192.6
[M-H]- 342.17242 192.8
[M+NH4]+ 361.21352 196.5
[M+K]+ 382.14286 185.3
[M+H-H2O]+ 326.17696 173.8
[M+HCOO]- 388.17790 208.8
[M+CH3COO]- 402.19355 219.0
[M+Na-2H]- 364.15437 187.9
[M]+ 343.17915 185.5
[M]- 343.18025 185.5
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.