CID 7407353

361165-52-8

Structural Information

Molecular Formula
C21H23N5O2S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C(\C)/C2=CC(=CC=C2)OC)C3=CC=CC=C3
InChI
InChI=1S/C21H23N5O2S/c1-4-26-20(16-9-6-5-7-10-16)24-25-21(26)29-14-19(27)23-22-15(2)17-11-8-12-18(13-17)28-3/h5-13H,4,14H2,1-3H3,(H,23,27)/b22-15+
InChIKey
DVKOZHVWWRTMGG-PXLXIMEGSA-N
Compound name
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(E)-1-(3-methoxyphenyl)ethylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.15726 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.16454 198.1
[M+Na]+ 432.14648 204.5
[M-H]- 408.14998 205.6
[M+NH4]+ 427.19108 206.9
[M+K]+ 448.12042 198.9
[M+H-H2O]+ 392.15452 187.0
[M+HCOO]- 454.15546 215.7
[M+CH3COO]- 468.17111 228.8
[M+Na-2H]- 430.13193 197.5
[M]+ 409.15671 203.2
[M]- 409.15781 203.2
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.