CID 5177078

618880-19-6

Structural Information

Molecular Formula
C18H15F2N5OS
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)F)F)C3=CC=CC=N3
InChI
InChI=1S/C18H15F2N5OS/c1-2-9-25-17(15-5-3-4-8-21-15)23-24-18(25)27-11-16(26)22-14-7-6-12(19)10-13(14)20/h2-8,10H,1,9,11H2,(H,22,26)
InChIKey
WKBIXTXTVOMWIS-UHFFFAOYSA-N
Compound name
N-(2,4-difluorophenyl)-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

387.09653 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.10381 186.9
[M+Na]+ 410.08575 198.3
[M+NH4]+ 405.13035 191.0
[M+K]+ 426.05969 191.5
[M-H]- 386.08925 187.5
[M+Na-2H]- 408.07120 193.1
[M]+ 387.09598 188.7
[M]- 387.09708 188.7
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.