CID 1938481

577981-98-7

Structural Information

Molecular Formula
C19H21N5O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)OC)OC)C3=CC=CC=N3
InChI
InChI=1S/C19H21N5O3S/c1-4-24-18(15-7-5-6-10-20-15)22-23-19(24)28-12-17(25)21-14-9-8-13(26-2)11-16(14)27-3/h5-11H,4,12H2,1-3H3,(H,21,25)
InChIKey
FPKSGQDEAOXTSF-UHFFFAOYSA-N
Compound name
N-(2,4-dimethoxyphenyl)-2-[(4-ethyl-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

399.1365 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14378 193.9
[M+Na]+ 422.12572 206.7
[M+NH4]+ 417.17032 198.8
[M+K]+ 438.09966 200.3
[M-H]- 398.12922 197.2
[M+Na-2H]- 420.11117 201.0
[M]+ 399.13595 196.9
[M]- 399.13705 196.9
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.