CID 2034524

573705-53-0

Structural Information

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

395.17798 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.18526 195.8
[M+Na]+ 418.16720 208.6
[M+NH4]+ 413.21180 201.5
[M+K]+ 434.14114 201.7
[M-H]- 394.17070 199.4
[M+Na-2H]- 416.15265 203.7
[M]+ 395.17743 199.1
[M]- 395.17853 199.1
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.