CID 6882432

303102-65-0

Structural Information

Molecular Formula
C20H21N5O2S
SMILES
CCN1C(=NN=C1SCC(=O)N/N=C/C2=CC=CC=C2)C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H21N5O2S/c1-3-25-19(16-9-11-17(27-2)12-10-16)23-24-20(25)28-14-18(26)22-21-13-15-7-5-4-6-8-15/h4-13H,3,14H2,1-2H3,(H,22,26)/b21-13+
InChIKey
IVOGPUAGZIQQKF-FYJGNVAPSA-N
Compound name
N-[(E)-benzylideneamino]-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.1416 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14888 193.2
[M+Na]+ 418.13082 205.5
[M+NH4]+ 413.17542 199.0
[M+K]+ 434.10476 197.9
[M-H]- 394.13432 198.2
[M+Na-2H]- 416.11627 201.6
[M]+ 395.14105 196.6
[M]- 395.14215 196.6
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.