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

1
Patents

164.01974 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.027016 125.5
[M+Na]+ 187.008958 136.3
[M-H]- 163.012464 123.2
[M+NH4]+ 182.053563 145.4
[M+K]+ 202.982898 134.6
[M+H-H2O]+ 147.017000 116.9
[M+HCOO]- 209.017941 145.1
[M+CH3COO]- 223.033591 174.9
[M+Na-2H]- 184.994406 131.7
[M]+ 164.01919142 122.7
[M]- 164.02028858 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

patents stripe