CID 3362779

578005-44-4

Structural Information

Molecular Formula
C20H21N5OS
SMILES
CC1=CC(=CC(=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3)C
InChI
InChI=1S/C20H21N5OS/c1-4-9-25-19(17-7-5-6-8-21-17)23-24-20(25)27-13-18(26)22-16-11-14(2)10-15(3)12-16/h4-8,10-12H,1,9,13H2,2-3H3,(H,22,26)
InChIKey
LNHPUYNZDNRSIV-UHFFFAOYSA-N
Compound name
N-(3,5-dimethylphenyl)-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

379.14667 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.15395 191.2
[M+Na]+ 402.13589 204.9
[M+NH4]+ 397.18049 196.9
[M+K]+ 418.10983 197.0
[M-H]- 378.13939 195.2
[M+Na-2H]- 400.12134 198.8
[M]+ 379.14612 194.6
[M]- 379.14722 194.6
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.