CID 2781846

3-[4-(trifluoromethyl)phenyl]-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C11H7F3N2O
SMILES
C1=CC(=CC=C1C2=C(C=NN2)C=O)C(F)(F)F
InChI
InChI=1S/C11H7F3N2O/c12-11(13,14)9-3-1-7(2-4-9)10-8(6-17)5-15-16-10/h1-6H,(H,15,16)
InChIKey
PMKPJAJMBQBTKE-UHFFFAOYSA-N
Compound name
5-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

240.05104 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.058316 147.4
[M+Na]+ 263.040258 157.6
[M-H]- 239.043764 147.0
[M+NH4]+ 258.084863 163.5
[M+K]+ 279.014198 152.4
[M+H-H2O]+ 223.048300 137.5
[M+HCOO]- 285.049241 165.0
[M+CH3COO]- 299.064891 187.0
[M+Na-2H]- 261.025706 151.6
[M]+ 240.05049142 142.9
[M]- 240.05158858 142.9
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