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 206.3
[M+Na]+ 443.18762 213.7
[M-H]- 419.19112 212.6
[M+NH4]+ 438.23222 215.0
[M+K]+ 459.16156 206.1
[M+H-H2O]+ 403.19566 196.3
[M+HCOO]- 465.19660 219.7
[M+CH3COO]- 479.21225 228.8
[M+Na-2H]- 441.17307 203.9
[M]+ 420.19785 210.5
[M]- 420.19895 210.5
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.