CID 84732158

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

Structural Information

Molecular Formula
C6H5F3N2O
SMILES
CN1C(=C(C=N1)C(F)(F)F)C=O
InChI
InChI=1S/C6H5F3N2O/c1-11-5(3-12)4(2-10-11)6(7,8)9/h2-3H,1H3
InChIKey
ATRPJWRNBBALOG-UHFFFAOYSA-N
Compound name
2-methyl-4-(trifluoromethyl)pyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

178.0354 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.04268 129.8
[M+Na]+ 201.02462 141.1
[M-H]- 177.02812 127.8
[M+NH4]+ 196.06922 149.5
[M+K]+ 216.99856 139.1
[M+H-H2O]+ 161.03266 121.4
[M+HCOO]- 223.03360 149.1
[M+CH3COO]- 237.04925 179.1
[M+Na-2H]- 199.01007 134.8
[M]+ 178.03485 127.7
[M]- 178.03595 127.7
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.