CID 3288229

578753-06-7

Structural Information

Molecular Formula
C22H20N6O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3)C4=NC=CN=C4
InChI
InChI=1S/C22H20N6O2S/c1-2-28-21(19-14-23-12-13-24-19)26-27-22(28)31-15-20(29)25-16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h3-14H,2,15H2,1H3,(H,25,29)
InChIKey
UEYWCNCBVDXJKO-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.13684 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.14412 199.8
[M+Na]+ 455.12606 207.7
[M-H]- 431.12956 206.7
[M+NH4]+ 450.17066 204.1
[M+K]+ 471.10000 199.8
[M+H-H2O]+ 415.13410 187.5
[M+HCOO]- 477.13504 214.0
[M+CH3COO]- 491.15069 207.6
[M+Na-2H]- 453.11151 201.1
[M]+ 432.13629 203.5
[M]- 432.13739 203.5
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.