CID 2012497

618427-12-6

Structural Information

Molecular Formula
C20H23N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2C(C)C)C3=CC=NC=C3
InChI
InChI=1S/C20H23N5OS/c1-4-25-19(15-9-11-21-12-10-15)23-24-20(25)27-13-18(26)22-17-8-6-5-7-16(17)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,26)
InChIKey
MEHVJXWXJZODFL-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylphenyl)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 191.1
[M+Na]+ 404.15154 198.6
[M-H]- 380.15504 196.2
[M+NH4]+ 399.19614 199.6
[M+K]+ 420.12548 192.0
[M+H-H2O]+ 364.15958 180.5
[M+HCOO]- 426.16052 205.0
[M+CH3COO]- 440.17617 199.8
[M+Na-2H]- 402.13699 189.6
[M]+ 381.16177 194.8
[M]- 381.16287 194.8
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.