CID 71756582

Methyl 1-[(2-cyano-4-fluorophenyl)methyl]-1h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C12H9FN4O2
SMILES
COC(=O)C1=NN(C=N1)CC2=C(C=C(C=C2)F)C#N
InChI
InChI=1S/C12H9FN4O2/c1-19-12(18)11-15-7-17(16-11)6-8-2-3-10(13)4-9(8)5-14/h2-4,7H,6H2,1H3
InChIKey
JARVAGYVKCJWDV-UHFFFAOYSA-N
Compound name
methyl 1-[(2-cyano-4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.07095 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.07823 151.5
[M+Na]+ 283.06017 162.3
[M-H]- 259.06367 151.7
[M+NH4]+ 278.10477 163.9
[M+K]+ 299.03411 158.4
[M+H-H2O]+ 243.06821 134.4
[M+HCOO]- 305.06915 167.9
[M+CH3COO]- 319.08480 205.6
[M+Na-2H]- 281.04562 153.7
[M]+ 260.07040 147.7
[M]- 260.07150 147.7
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.