CID 1891856

618427-49-9

Structural Information

Molecular Formula
C17H17ClN6OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C(=CC=C2)Cl)C)C3=NC=CN=C3
InChI
InChI=1S/C17H17ClN6OS/c1-3-24-16(14-9-19-7-8-20-14)22-23-17(24)26-10-15(25)21-13-6-4-5-12(18)11(13)2/h4-9H,3,10H2,1-2H3,(H,21,25)
InChIKey
AVOWNESDFJBDSF-UHFFFAOYSA-N
Compound name
N-(3-chloro-2-methylphenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.0873 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.09458 188.3
[M+Na]+ 411.07652 198.8
[M-H]- 387.08002 192.7
[M+NH4]+ 406.12112 196.4
[M+K]+ 427.05046 190.9
[M+H-H2O]+ 371.08456 177.8
[M+HCOO]- 433.08550 198.0
[M+CH3COO]- 447.10115 197.4
[M+Na-2H]- 409.06197 187.9
[M]+ 388.08675 194.1
[M]- 388.08785 194.1
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.