CID 1989349

585560-58-3

Structural Information

Molecular Formula
C21H25N5OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=CC=C2C(C)(C)C)C3=CC=NC=C3
InChI
InChI=1S/C21H25N5OS/c1-5-26-19(15-10-12-22-13-11-15)24-25-20(26)28-14-18(27)23-17-9-7-6-8-16(17)21(2,3)4/h6-13H,5,14H2,1-4H3,(H,23,27)
InChIKey
SWOMZKNOYIYJRL-UHFFFAOYSA-N
Compound name
N-(2-tert-butylphenyl)-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

395.17798 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.18526 197.7
[M+Na]+ 418.16720 205.4
[M-H]- 394.17070 202.9
[M+NH4]+ 413.21180 205.8
[M+K]+ 434.14114 198.6
[M+H-H2O]+ 378.17524 187.3
[M+HCOO]- 440.17618 210.6
[M+CH3COO]- 454.19183 222.3
[M+Na-2H]- 416.15265 197.5
[M]+ 395.17743 201.5
[M]- 395.17853 201.5
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.