CID 1874707

573949-92-5

Structural Information

Molecular Formula
C21H23N5OS
SMILES
CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3)C
InChI
InChI=1S/C21H23N5OS/c1-5-10-26-20(17-8-6-7-9-22-17)24-25-21(26)28-13-18(27)23-19-15(3)11-14(2)12-16(19)4/h5-9,11-12H,1,10,13H2,2-4H3,(H,23,27)
InChIKey
KSXQOGOVNQRSGW-UHFFFAOYSA-N
Compound name
2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.16232 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.16960 196.5
[M+Na]+ 416.15154 205.9
[M-H]- 392.15504 202.1
[M+NH4]+ 411.19614 205.0
[M+K]+ 432.12548 197.8
[M+H-H2O]+ 376.15958 186.0
[M+HCOO]- 438.16052 211.1
[M+CH3COO]- 452.17617 224.3
[M+Na-2H]- 414.13699 193.8
[M]+ 393.16177 201.1
[M]- 393.16287 201.1
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.