CID 43364150

3-[5-oxo-3-(trifluoromethyl)-4,5-dihydro-1h-pyrazol-1-yl]propanenitrile

Structural Information

Molecular Formula
C7H6F3N3O
SMILES
C1C(=NN(C1=O)CCC#N)C(F)(F)F
InChI
InChI=1S/C7H6F3N3O/c8-7(9,10)5-4-6(14)13(12-5)3-1-2-11/h1,3-4H2
InChIKey
NIZRQHJUWBBXRG-UHFFFAOYSA-N
Compound name
3-[5-oxo-3-(trifluoromethyl)-4H-pyrazol-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.0463 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.05358 132.4
[M+Na]+ 228.03552 142.9
[M-H]- 204.03902 129.3
[M+NH4]+ 223.08012 148.5
[M+K]+ 244.00946 140.9
[M+H-H2O]+ 188.04356 116.7
[M+HCOO]- 250.04450 146.8
[M+CH3COO]- 264.06015 195.6
[M+Na-2H]- 226.02097 136.0
[M]+ 205.04575 124.1
[M]- 205.04685 124.1
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.