CID 1991827

585551-40-2

Structural Information

Molecular Formula
C18H19ClN6OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2Cl)C)C)C3=NC=CN=C3
InChI
InChI=1S/C18H19ClN6OS/c1-4-25-17(14-9-20-5-6-21-14)23-24-18(25)27-10-15(26)22-16-12(3)7-11(2)8-13(16)19/h5-9H,4,10H2,1-3H3,(H,22,26)
InChIKey
MJCXIEMJGOMDLE-UHFFFAOYSA-N
Compound name
N-(2-chloro-4,6-dimethylphenyl)-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

402.10297 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.11025 193.5
[M+Na]+ 425.09219 204.4
[M-H]- 401.09569 198.0
[M+NH4]+ 420.13679 201.2
[M+K]+ 441.06613 196.2
[M+H-H2O]+ 385.10023 183.0
[M+HCOO]- 447.10117 202.8
[M+CH3COO]- 461.11682 202.5
[M+Na-2H]- 423.07764 191.8
[M]+ 402.10242 200.0
[M]- 402.10352 200.0
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.