CID 64566567

1-(3,3,3-trifluoropropyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C7H7F3N2O
SMILES
C1=C(C=NN1CCC(F)(F)F)C=O
InChI
InChI=1S/C7H7F3N2O/c8-7(9,10)1-2-12-4-6(5-13)3-11-12/h3-5H,1-2H2
InChIKey
QGJKBIDBWXGIMQ-UHFFFAOYSA-N
Compound name
1-(3,3,3-trifluoropropyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

192.05104 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.058316 134.9
[M+Na]+ 215.040258 144.9
[M-H]- 191.043764 132.3
[M+NH4]+ 210.084863 153.7
[M+K]+ 231.014198 142.6
[M+H-H2O]+ 175.048300 125.9
[M+HCOO]- 237.049241 153.9
[M+CH3COO]- 251.064891 181.0
[M+Na-2H]- 213.025706 140.0
[M]+ 192.05049142 132.8
[M]- 192.05158858 132.8
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

patents stripe