CID 3866495

618880-22-1

Structural Information

Molecular Formula
C19H16F3N5OS
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=CC(=C2)C(F)(F)F)C3=CC=CC=N3
InChI
InChI=1S/C19H16F3N5OS/c1-2-10-27-17(15-8-3-4-9-23-15)25-26-18(27)29-12-16(28)24-14-7-5-6-13(11-14)19(20,21)22/h2-9,11H,1,10,12H2,(H,24,28)
InChIKey
FBVFDQHTIUDRPM-UHFFFAOYSA-N
Compound name
2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.10275 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.11003 195.1
[M+Na]+ 442.09197 204.0
[M-H]- 418.09547 196.4
[M+NH4]+ 437.13657 201.9
[M+K]+ 458.06591 195.5
[M+H-H2O]+ 402.10001 182.1
[M+HCOO]- 464.10095 205.6
[M+CH3COO]- 478.11660 223.6
[M+Na-2H]- 440.07742 194.2
[M]+ 419.10220 194.6
[M]- 419.10330 194.6
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.