CID 2006729

618414-53-2

Structural Information

Molecular Formula
C18H18ClN5O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)OC)Cl)C3=CC=CC=N3
InChI
InChI=1S/C18H18ClN5O2S/c1-3-24-17(14-6-4-5-9-20-14)22-23-18(24)27-11-16(25)21-12-7-8-15(26-2)13(19)10-12/h4-10H,3,11H2,1-2H3,(H,21,25)
InChIKey
AGHOSDCWCXLKIF-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.08698 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.09426 192.9
[M+Na]+ 426.07620 207.3
[M+NH4]+ 421.12080 198.9
[M+K]+ 442.05014 199.6
[M-H]- 402.07970 196.8
[M+Na-2H]- 424.06165 200.7
[M]+ 403.08643 196.7
[M]- 403.08753 196.7
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.