CID 1892691

618427-32-0

Structural Information

Molecular Formula
C23H22N6O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3)C4=NC=CN=C4
InChI
InChI=1S/C23H22N6O2S/c1-2-29-22(20-14-24-12-13-25-20)27-28-23(29)32-16-21(30)26-18-8-10-19(11-9-18)31-15-17-6-4-3-5-7-17/h3-14H,2,15-16H2,1H3,(H,26,30)
InChIKey
LVNQYZVJLBHSBV-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.1525 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.15978 203.7
[M+Na]+ 469.14172 211.1
[M-H]- 445.14522 210.4
[M+NH4]+ 464.18632 207.4
[M+K]+ 485.11566 203.0
[M+H-H2O]+ 429.14976 191.2
[M+HCOO]- 491.15070 217.6
[M+CH3COO]- 505.16635 211.0
[M+Na-2H]- 467.12717 204.5
[M]+ 446.15195 207.6
[M]- 446.15305 207.6
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.