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

33
Patents

240.05104 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.05832 147.4
[M+Na]+ 263.04026 157.6
[M-H]- 239.04376 147.0
[M+NH4]+ 258.08486 163.5
[M+K]+ 279.01420 152.4
[M+H-H2O]+ 223.04830 137.5
[M+HCOO]- 285.04924 165.0
[M+CH3COO]- 299.06489 187.0
[M+Na-2H]- 261.02571 151.6
[M]+ 240.05049 142.9
[M]- 240.05159 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