CID 126995133

1936109-25-9

Structural Information

Molecular Formula
C7H6ClF3N2O
SMILES
CC1=NN(C(=C1C=O)Cl)CC(F)(F)F
InChI
InChI=1S/C7H6ClF3N2O/c1-4-5(2-14)6(8)13(12-4)3-7(9,10)11/h2H,3H2,1H3
InChIKey
WEFYXPFRKNGQFF-UHFFFAOYSA-N
Compound name
5-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.01207 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.01935 139.6
[M+Na]+ 249.00129 152.0
[M-H]- 225.00479 137.5
[M+NH4]+ 244.04589 158.4
[M+K]+ 264.97523 147.7
[M+H-H2O]+ 209.00933 131.5
[M+HCOO]- 271.01027 153.8
[M+CH3COO]- 285.02592 187.1
[M+Na-2H]- 246.98674 142.9
[M]+ 226.01152 140.0
[M]- 226.01262 140.0
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.