CID 131358066

1-(trifluoromethyl)-1h-pyrazole-3-carbaldehyde

Structural Information

Molecular Formula
C5H3F3N2O
SMILES
C1=CN(N=C1C=O)C(F)(F)F
InChI
InChI=1S/C5H3F3N2O/c6-5(7,8)10-2-1-4(3-11)9-10/h1-3H
InChIKey
JMRYVHPTBFDAIX-UHFFFAOYSA-N
Compound name
1-(trifluoromethyl)pyrazole-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

164.01974 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.02702 125.5
[M+Na]+ 187.00896 136.3
[M-H]- 163.01246 123.2
[M+NH4]+ 182.05356 145.4
[M+K]+ 202.98290 134.6
[M+H-H2O]+ 147.01700 116.9
[M+HCOO]- 209.01794 145.1
[M+CH3COO]- 223.03359 174.9
[M+Na-2H]- 184.99441 131.7
[M]+ 164.01919 122.7
[M]- 164.02029 122.7
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.