CID 1892130

618880-35-6

Structural Information

Molecular Formula
C20H20ClN5OS
SMILES
CC1=CC(=C(C(=C1)Cl)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3)C
InChI
InChI=1S/C20H20ClN5OS/c1-4-9-26-19(16-7-5-6-8-22-16)24-25-20(26)28-12-17(27)23-18-14(3)10-13(2)11-15(18)21/h4-8,10-11H,1,9,12H2,2-3H3,(H,23,27)
InChIKey
CSCYNNDKOUWWJA-UHFFFAOYSA-N
Compound name
N-(2-chloro-4,6-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

413.1077 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.11498 199.0
[M+Na]+ 436.09692 213.8
[M+NH4]+ 431.14152 204.9
[M+K]+ 452.07086 205.1
[M-H]- 412.10042 203.1
[M+Na-2H]- 434.08237 206.3
[M]+ 413.10715 202.9
[M]- 413.10825 202.9
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.