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]+ 404.094256 191.7
[M+Na]+ 426.076198 201.4
[M-H]- 402.079704 197.2
[M+NH4]+ 421.120803 200.3
[M+K]+ 442.050138 194.2
[M+H-H2O]+ 386.084240 181.5
[M+HCOO]- 448.085181 202.6
[M+CH3COO]- 462.100831 200.9
[M+Na-2H]- 424.061646 191.0
[M]+ 403.08643142 198.8
[M]- 403.08752858 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.