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]+ 256.95318 144.1
[M+Na]+ 278.93512 158.6
[M-H]- 254.93862 145.1
[M+NH4]+ 273.97972 164.4
[M+K]+ 294.90906 147.4
[M+H-H2O]+ 238.94316 141.7
[M+HCOO]- 300.94410 161.4
[M+CH3COO]- 314.95975 189.2
[M+Na-2H]- 276.92057 149.9
[M]+ 255.94535 160.6
[M]- 255.94645 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.