CID 2012186

618427-33-1

Structural Information

Molecular Formula
C17H17ClN6O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)OC)Cl)C3=NC=CN=C3
InChI
InChI=1S/C17H17ClN6O2S/c1-3-24-16(13-9-19-6-7-20-13)22-23-17(24)27-10-15(25)21-11-4-5-14(26-2)12(18)8-11/h4-9H,3,10H2,1-2H3,(H,21,25)
InChIKey
RZFIBYYFOZXETR-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methoxyphenyl)-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

404.0822 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.08948 190.6
[M+Na]+ 427.07142 200.7
[M-H]- 403.07492 195.0
[M+NH4]+ 422.11602 197.8
[M+K]+ 443.04536 193.5
[M+H-H2O]+ 387.07946 180.0
[M+HCOO]- 449.08040 200.5
[M+CH3COO]- 463.09605 199.5
[M+Na-2H]- 425.05687 190.4
[M]+ 404.08165 197.7
[M]- 404.08275 197.7
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.