CID 1973294

577996-66-8

Structural Information

Molecular Formula
C20H21N5O2S
SMILES
CC1=CC(=C(C=C1)OC)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CC=N3
InChI
InChI=1S/C20H21N5O2S/c1-4-11-25-19(15-7-5-6-10-21-15)23-24-20(25)28-13-18(26)22-16-12-14(2)8-9-17(16)27-3/h4-10,12H,1,11,13H2,2-3H3,(H,22,26)
InChIKey
LUNIAPDEGVISGD-UHFFFAOYSA-N
Compound name
N-(2-methoxy-5-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

395.1416 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14888 194.4
[M+Na]+ 418.13082 207.5
[M+NH4]+ 413.17542 199.5
[M+K]+ 434.10476 200.3
[M-H]- 394.13432 197.9
[M+Na-2H]- 416.11627 201.6
[M]+ 395.14105 197.5
[M]- 395.14215 197.5
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.