CID 937302

577788-11-5

Structural Information

Molecular Formula
C17H14FN3O2S
SMILES
C=CCN1C(=NN=C1SCC(=O)C2=CC=C(C=C2)F)C3=CC=CO3
InChI
InChI=1S/C17H14FN3O2S/c1-2-9-21-16(15-4-3-10-23-15)19-20-17(21)24-11-14(22)12-5-7-13(18)8-6-12/h2-8,10H,1,9,11H2
InChIKey
KFFXZMORRCYUKP-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.07907 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.08635 179.1
[M+Na]+ 366.06829 192.2
[M+NH4]+ 361.11289 184.9
[M+K]+ 382.04223 187.2
[M-H]- 342.07179 182.2
[M+Na-2H]- 364.05374 185.4
[M]+ 343.07852 182.2
[M]- 343.07962 182.2
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.