CID 14928275

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

Structural Information

Molecular Formula
C6H4ClF3N2O
SMILES
CN1C(=C(C(=N1)C(F)(F)F)Cl)C=O
InChI
InChI=1S/C6H4ClF3N2O/c1-12-3(2-13)4(7)5(11-12)6(8,9)10/h2H,1H3
InChIKey
OXNUFMVQQCGBPK-UHFFFAOYSA-N
Compound name
4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.99643 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.003706 134.8
[M+Na]+ 234.985648 147.7
[M-H]- 210.989154 132.9
[M+NH4]+ 230.030253 154.2
[M+K]+ 250.959588 143.7
[M+H-H2O]+ 194.993690 127.0
[M+HCOO]- 256.994631 149.4
[M+CH3COO]- 271.010281 184.1
[M+Na-2H]- 232.971096 138.7
[M]+ 211.99588142 134.8
[M]- 211.99697858 134.8
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.