CID 1864850

573945-54-7

Structural Information

Molecular Formula
C18H19ClN6O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C(=C2)C)Cl)OC)C3=NC=CN=C3
InChI
InChI=1S/C18H19ClN6O2S/c1-4-25-17(14-9-20-5-6-21-14)23-24-18(25)28-10-16(26)22-13-7-11(2)12(19)8-15(13)27-3/h5-9H,4,10H2,1-3H3,(H,22,26)
InChIKey
MPHCXBANKWIGIK-UHFFFAOYSA-N
Compound name
N-(4-chloro-2-methoxy-5-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

418.09787 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.10515 197.3
[M+Na]+ 441.08709 211.8
[M+NH4]+ 436.13169 202.4
[M+K]+ 457.06103 204.6
[M-H]- 417.09059 200.4
[M+Na-2H]- 439.07254 204.3
[M]+ 418.09732 200.9
[M]- 418.09842 200.9
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.