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 153.9
[M+Na]+ 275.09664 162.5
[M-H]- 251.10014 155.5
[M+NH4]+ 270.14124 170.1
[M+K]+ 291.07058 158.8
[M+H-H2O]+ 235.10468 143.6
[M+HCOO]- 297.10562 173.8
[M+CH3COO]- 311.12127 194.8
[M+Na-2H]- 273.08209 156.0
[M]+ 252.10687 153.8
[M]- 252.10797 153.8
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.