CID 75454665

1-benzyl-3-(difluoromethyl)-5-ethoxy-1h-pyrazole

Structural Information

Molecular Formula
C13H14F2N2O
SMILES
CCOC1=CC(=NN1CC2=CC=CC=C2)C(F)F
InChI
InChI=1S/C13H14F2N2O/c1-2-18-12-8-11(13(14)15)16-17(12)9-10-6-4-3-5-7-10/h3-8,13H,2,9H2,1H3
InChIKey
NVKOZXZANCLTFP-UHFFFAOYSA-N
Compound name
1-benzyl-3-(difluoromethyl)-5-ethoxypyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.10742 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.11470 158.0
[M+Na]+ 275.09664 169.1
[M+NH4]+ 270.14124 164.1
[M+K]+ 291.07058 164.3
[M-H]- 251.10014 157.5
[M+Na-2H]- 273.08209 163.8
[M]+ 252.10687 159.1
[M]- 252.10797 159.1
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.