CID 1992140

585559-92-8

Structural Information

Molecular Formula
C18H15F2N5OS
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC(=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)22-12-6-7-13(19)14(20)10-12/h2-8,10H,1,9,11H2,(H,22,26)
InChIKey
LUSUXSNXTVCZPZ-UHFFFAOYSA-N
Compound name
N-(3,4-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 187.3
[M+Na]+ 410.08575 197.2
[M-H]- 386.08925 190.2
[M+NH4]+ 405.13035 195.7
[M+K]+ 426.05969 188.8
[M+H-H2O]+ 370.09379 175.1
[M+HCOO]- 432.09473 200.8
[M+CH3COO]- 446.11038 196.1
[M+Na-2H]- 408.07120 185.8
[M]+ 387.09598 188.6
[M]- 387.09708 188.6
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.