CID 3727669

618880-07-2

Structural Information

Molecular Formula
C18H15FN4OS
SMILES
C=CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3
InChI
InChI=1S/C18H15FN4OS/c1-2-11-23-17(15-5-3-4-10-20-15)21-22-18(23)25-12-16(24)13-6-8-14(19)9-7-13/h2-10H,1,11-12H2
InChIKey
CIZLISYVEOAIPR-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.09506 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10234 181.2
[M+Na]+ 377.08428 191.1
[M-H]- 353.08778 185.1
[M+NH4]+ 372.12888 191.0
[M+K]+ 393.05822 183.4
[M+H-H2O]+ 337.09232 170.0
[M+HCOO]- 399.09326 194.8
[M+CH3COO]- 413.10891 190.8
[M+Na-2H]- 375.06973 179.9
[M]+ 354.09451 183.7
[M]- 354.09561 183.7
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.