CID 2012167

618426-66-7

Structural Information

Molecular Formula
C20H23N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2C)C)C)C3=CN=CC=C3
InChI
InChI=1S/C20H23N5OS/c1-5-25-19(16-7-6-8-21-11-16)23-24-20(25)27-12-17(26)22-18-14(3)9-13(2)10-15(18)4/h6-11H,5,12H2,1-4H3,(H,22,26)
InChIKey
RRGJSLKECWPYGR-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)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 192.8
[M+Na]+ 404.15154 202.4
[M-H]- 380.15504 198.5
[M+NH4]+ 399.19614 202.0
[M+K]+ 420.12548 195.1
[M+H-H2O]+ 364.15958 182.5
[M+HCOO]- 426.16052 207.5
[M+CH3COO]- 440.17617 202.2
[M+Na-2H]- 402.13699 190.6
[M]+ 381.16177 197.8
[M]- 381.16287 197.8
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.