CID 2048865

539812-49-2

Structural Information

Molecular Formula
C24H28N4OS
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C24H28N4OS/c1-6-15-28-22(18-9-11-19(12-10-18)24(3,4)5)26-27-23(28)30-16-21(29)25-20-13-7-17(2)8-14-20/h6-14H,1,15-16H2,2-5H3,(H,25,29)
InChIKey
TYBZVGOCVPUDSP-UHFFFAOYSA-N
Compound name
2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.1984 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.20568 205.6
[M+Na]+ 443.18762 218.3
[M+NH4]+ 438.23222 211.3
[M+K]+ 459.16156 210.5
[M-H]- 419.19112 209.7
[M+Na-2H]- 441.17307 212.8
[M]+ 420.19785 209.1
[M]- 420.19895 209.1
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.