CID 6864773

361165-42-6

Structural Information

Molecular Formula
C21H21N5OS
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C=C/C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H21N5OS/c1-2-26-20(18-13-7-4-8-14-18)24-25-21(26)28-16-19(27)23-22-15-9-12-17-10-5-3-6-11-17/h3-15H,2,16H2,1H3,(H,23,27)/b12-9+,22-15+
InChIKey
NGNMSMMNHTVNPZ-TZLYQZOHSA-N
Compound name
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.14667 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.15395 193.9
[M+Na]+ 414.13589 200.6
[M-H]- 390.13939 201.0
[M+NH4]+ 409.18049 203.4
[M+K]+ 430.10983 193.1
[M+H-H2O]+ 374.14393 182.7
[M+HCOO]- 436.14487 212.6
[M+CH3COO]- 450.16052 223.3
[M+Na-2H]- 412.12134 194.8
[M]+ 391.14612 197.1
[M]- 391.14722 197.1
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.