CID 9604814

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

Structural Information

Molecular Formula
C21H21N5O
SMILES
CC=NC(=N)C1=NN(C(=N1)C2=CC=C(C=C2)OC)C/C=C/C3=CC=CC=C3
InChI
InChI=1S/C21H21N5O/c1-3-23-19(22)20-24-21(17-11-13-18(27-2)14-12-17)26(25-20)15-7-10-16-8-5-4-6-9-16/h3-14,22H,15H2,1-2H3/b10-7+,22-19?,23-3?
InChIKey
FHQAWUQDHXYZSF-MYTYXOCNSA-N
Compound name
N-ethylidene-5-(4-methoxyphenyl)-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

359.17462 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.18190 188.4
[M+Na]+ 382.16384 195.2
[M-H]- 358.16734 195.7
[M+NH4]+ 377.20844 198.5
[M+K]+ 398.13778 188.6
[M+H-H2O]+ 342.17188 176.4
[M+HCOO]- 404.17282 211.8
[M+CH3COO]- 418.18847 221.1
[M+Na-2H]- 380.14929 190.8
[M]+ 359.17407 189.6
[M]- 359.17517 189.6
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.