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]+ 213.00371 134.8
[M+Na]+ 234.98565 147.7
[M-H]- 210.98915 132.9
[M+NH4]+ 230.03025 154.2
[M+K]+ 250.95959 143.7
[M+H-H2O]+ 194.99369 127.0
[M+HCOO]- 256.99463 149.4
[M+CH3COO]- 271.01028 184.1
[M+Na-2H]- 232.97110 138.7
[M]+ 211.99588 134.8
[M]- 211.99698 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.