CID 3007373

104940-89-8

Structural Information

Molecular Formula
C11H8FN3O
SMILES
C=C(C(=O)C1=CC=C(C=C1)F)N2C=NC=N2
InChI
InChI=1S/C11H8FN3O/c1-8(15-7-13-6-14-15)11(16)9-2-4-10(12)5-3-9/h2-7H,1H2
InChIKey
YYHGQTIOEPWXMK-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

217.06514 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.07242 144.5
[M+Na]+ 240.05436 153.3
[M-H]- 216.05786 146.3
[M+NH4]+ 235.09896 160.2
[M+K]+ 256.02830 149.7
[M+H-H2O]+ 200.06240 134.7
[M+HCOO]- 262.06334 164.2
[M+CH3COO]- 276.07899 187.0
[M+Na-2H]- 238.03981 147.9
[M]+ 217.06459 143.0
[M]- 217.06569 143.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe