CID 14998085

1,3-dimethyl-5-(2,2,2-trifluoroethoxy)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C8H9F3N2O2
SMILES
CC1=NN(C(=C1C=O)OCC(F)(F)F)C
InChI
InChI=1S/C8H9F3N2O2/c1-5-6(3-14)7(13(2)12-5)15-4-8(9,10)11/h3H,4H2,1-2H3
InChIKey
IDUSRUSDBWEITC-UHFFFAOYSA-N
Compound name
1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

222.06161 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.068886 141.8
[M+Na]+ 245.050828 153.1
[M-H]- 221.054334 139.8
[M+NH4]+ 240.095433 159.9
[M+K]+ 261.024768 151.0
[M+H-H2O]+ 205.058870 133.2
[M+HCOO]- 267.059811 160.6
[M+CH3COO]- 281.075461 188.3
[M+Na-2H]- 243.036276 145.1
[M]+ 222.06106142 142.2
[M]- 222.06215858 142.2
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

patents stripe