CID 1994478

587005-33-2

Structural Information

Molecular Formula
C21H23N5OS
SMILES
CCC1=CC=CC(=C1NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3)C
InChI
InChI=1S/C21H23N5OS/c1-4-13-26-20(17-11-6-7-12-22-17)24-25-21(26)28-14-18(27)23-19-15(3)9-8-10-16(19)5-2/h4,6-12H,1,5,13-14H2,2-3H3,(H,23,27)
InChIKey
BJCMFFJQWHFSIF-UHFFFAOYSA-N
Compound name
N-(2-ethyl-6-methylphenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.16232 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.16960 195.4
[M+Na]+ 416.15154 208.9
[M+NH4]+ 411.19614 201.0
[M+K]+ 432.12548 200.9
[M-H]- 392.15504 199.4
[M+Na-2H]- 414.13699 202.9
[M]+ 393.16177 198.8
[M]- 393.16287 198.8
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.