CID 1479052

5-chloro-1-phenyl-3-(trifluoromethyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C11H6ClF3N2O
SMILES
C1=CC=C(C=C1)N2C(=C(C(=N2)C(F)(F)F)C=O)Cl
InChI
InChI=1S/C11H6ClF3N2O/c12-10-8(6-18)9(11(13,14)15)16-17(10)7-4-2-1-3-5-7/h1-6H
InChIKey
OPWVMJDFQNRXIG-UHFFFAOYSA-N
Compound name
5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

274.0121 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.01938 152.8
[M+Na]+ 297.00132 165.0
[M-H]- 273.00482 153.8
[M+NH4]+ 292.04592 169.3
[M+K]+ 312.97526 158.9
[M+H-H2O]+ 257.00936 143.0
[M+HCOO]- 319.01030 167.2
[M+CH3COO]- 333.02595 194.5
[M+Na-2H]- 294.98677 156.2
[M]+ 274.01155 152.6
[M]- 274.01265 152.6
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