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

7
Patents

222.06161 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06889 141.8
[M+Na]+ 245.05083 153.1
[M-H]- 221.05433 139.8
[M+NH4]+ 240.09543 159.9
[M+K]+ 261.02477 151.0
[M+H-H2O]+ 205.05887 133.2
[M+HCOO]- 267.05981 160.6
[M+CH3COO]- 281.07546 188.3
[M+Na-2H]- 243.03628 145.1
[M]+ 222.06106 142.2
[M]- 222.06216 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