CID 1991905

585553-73-7

Structural Information

Molecular Formula
C18H18ClN5O2S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)OC)Cl)C3=CC=NC=C3
InChI
InChI=1S/C18H18ClN5O2S/c1-3-24-17(12-6-8-20-9-7-12)22-23-18(24)27-11-16(25)21-13-4-5-15(26-2)14(19)10-13/h4-10H,3,11H2,1-2H3,(H,21,25)
InChIKey
SHDJTFSMINWESX-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methoxyphenyl)-2-[(4-ethyl-5-pyridin-4-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 191.7
[M+Na]+ 426.07620 201.4
[M-H]- 402.07970 197.2
[M+NH4]+ 421.12080 200.3
[M+K]+ 442.05014 194.2
[M+H-H2O]+ 386.08424 181.5
[M+HCOO]- 448.08518 202.6
[M+CH3COO]- 462.10083 200.9
[M+Na-2H]- 424.06165 191.0
[M]+ 403.08643 198.8
[M]- 403.08753 198.8
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.