CID 5177081

618441-10-4

Structural Information

Molecular Formula
C20H21N5O2S
SMILES
CCOC1=CC=C(C=C1)C2=NN=C(N2CC=C)SCC(=O)NC3=CC=NC=C3
InChI
InChI=1S/C20H21N5O2S/c1-3-13-25-19(15-5-7-17(8-6-15)27-4-2)23-24-20(25)28-14-18(26)22-16-9-11-21-12-10-16/h3,5-12H,1,4,13-14H2,2H3,(H,21,22,26)
InChIKey
SNCNNCDWWOTWFF-UHFFFAOYSA-N
Compound name
2-[[5-(4-ethoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-pyridin-4-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.1416 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.14888 193.6
[M+Na]+ 418.13082 201.4
[M-H]- 394.13432 198.6
[M+NH4]+ 413.17542 201.3
[M+K]+ 434.10476 194.3
[M+H-H2O]+ 378.13886 182.6
[M+HCOO]- 440.13980 208.8
[M+CH3COO]- 454.15545 221.0
[M+Na-2H]- 416.11627 193.1
[M]+ 395.14105 198.3
[M]- 395.14215 198.3
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.