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]+ 396.148876 193.6
[M+Na]+ 418.130818 201.4
[M-H]- 394.134324 198.6
[M+NH4]+ 413.175423 201.3
[M+K]+ 434.104758 194.3
[M+H-H2O]+ 378.138860 182.6
[M+HCOO]- 440.139801 208.8
[M+CH3COO]- 454.155451 221.0
[M+Na-2H]- 416.116266 193.1
[M]+ 395.14105142 198.3
[M]- 395.14214858 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.