CID 132586211

4-bromo-1-(2,2,2-trifluoroethyl)-1h-pyrazole-3-carbaldehyde

Structural Information

Molecular Formula
C6H4BrF3N2O
SMILES
C1=C(C(=NN1CC(F)(F)F)C=O)Br
InChI
InChI=1S/C6H4BrF3N2O/c7-4-1-12(3-6(8,9)10)11-5(4)2-13/h1-2H,3H2
InChIKey
NMUGLRGBEQXAOJ-UHFFFAOYSA-N
Compound name
4-bromo-1-(2,2,2-trifluoroethyl)pyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.9459 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.953176 144.1
[M+Na]+ 278.935118 158.6
[M-H]- 254.938624 145.1
[M+NH4]+ 273.979723 164.4
[M+K]+ 294.909058 147.4
[M+H-H2O]+ 238.943160 141.7
[M+HCOO]- 300.944101 161.4
[M+CH3COO]- 314.959751 189.2
[M+Na-2H]- 276.920566 149.9
[M]+ 255.94535142 160.6
[M]- 255.94644858 160.6
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

No patent data available for this compound.