CID 3149086

557065-47-1

Structural Information

Molecular Formula
C20H23N5OS
SMILES
CCC1=CC=CC(=C1NC(=O)CSC2=NN=C(N2CC)C3=CN=CC=C3)C
InChI
InChI=1S/C20H23N5OS/c1-4-15-9-6-8-14(3)18(15)22-17(26)13-27-20-24-23-19(25(20)5-2)16-10-7-11-21-12-16/h6-12H,4-5,13H2,1-3H3,(H,22,26)
InChIKey
LWWADMHSTAQYIL-UHFFFAOYSA-N
Compound name
N-(2-ethyl-6-methylphenyl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.16232 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.16960 192.0
[M+Na]+ 404.15154 200.7
[M-H]- 380.15504 197.3
[M+NH4]+ 399.19614 200.9
[M+K]+ 420.12548 193.5
[M+H-H2O]+ 364.15958 181.4
[M+HCOO]- 426.16052 206.8
[M+CH3COO]- 440.17617 201.1
[M+Na-2H]- 402.13699 190.6
[M]+ 381.16177 196.6
[M]- 381.16287 196.6
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.