CID 1051756

557063-74-8

Structural Information

Molecular Formula
C19H20N6O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)NC(=O)C)C3=CC=NC=C3
InChI
InChI=1S/C19H20N6O2S/c1-3-25-18(14-8-10-20-11-9-14)23-24-19(25)28-12-17(27)22-16-6-4-15(5-7-16)21-13(2)26/h4-11H,3,12H2,1-2H3,(H,21,26)(H,22,27)
InChIKey
ZMYZESPRPRUNFF-UHFFFAOYSA-N
Compound name
N-(4-acetamidophenyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.13684 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.14412 192.4
[M+Na]+ 419.12606 199.4
[M-H]- 395.12956 197.8
[M+NH4]+ 414.17066 199.7
[M+K]+ 435.10000 193.0
[M+H-H2O]+ 379.13410 181.6
[M+HCOO]- 441.13504 207.9
[M+CH3COO]- 455.15069 223.5
[M+Na-2H]- 417.11151 192.6
[M]+ 396.13629 195.6
[M]- 396.13739 195.6
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.