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]+ 193.05832 134.9
[M+Na]+ 215.04026 144.9
[M-H]- 191.04376 132.3
[M+NH4]+ 210.08486 153.7
[M+K]+ 231.01420 142.6
[M+H-H2O]+ 175.04830 125.9
[M+HCOO]- 237.04924 153.9
[M+CH3COO]- 251.06489 181.0
[M+Na-2H]- 213.02571 140.0
[M]+ 192.05049 132.8
[M]- 192.05159 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

No patent data available for this compound.