CID 136292796

Ethyl 2-(4-fluorophenyl)-2-(5-oxo-4,5-dihydro-1h-1,2,4-triazol-3-yl)acetate

Structural Information

Molecular Formula
C12H12FN3O3
SMILES
CCOC(=O)C(C1=CC=C(C=C1)F)C2=NNC(=O)N2
InChI
InChI=1S/C12H12FN3O3/c1-2-19-11(17)9(10-14-12(18)16-15-10)7-3-5-8(13)6-4-7/h3-6,9H,2H2,1H3,(H2,14,15,16,18)
InChIKey
MFZIVDWLHCPFJG-UHFFFAOYSA-N
Compound name
ethyl 2-(4-fluorophenyl)-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.08627 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.09355 156.4
[M+Na]+ 288.07549 164.6
[M-H]- 264.07899 155.8
[M+NH4]+ 283.12009 169.0
[M+K]+ 304.04943 160.2
[M+H-H2O]+ 248.08353 147.0
[M+HCOO]- 310.08447 173.2
[M+CH3COO]- 324.10012 189.8
[M+Na-2H]- 286.06094 157.7
[M]+ 265.08572 154.7
[M]- 265.08682 154.7
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.