CID 137945285

2287281-81-4

Structural Information

Molecular Formula
C7H4F3N3O
SMILES
CN1C(=C(C(=N1)C(F)(F)F)C=O)C#N
InChI
InChI=1S/C7H4F3N3O/c1-13-5(2-11)4(3-14)6(12-13)7(8,9)10/h3H,1H3
InChIKey
DDPCQIMEEWQLFI-UHFFFAOYSA-N
Compound name
4-formyl-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.03064 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.03792 144.6
[M+Na]+ 226.01986 153.5
[M+NH4]+ 221.06446 145.8
[M+K]+ 241.99380 147.3
[M-H]- 202.02336 132.6
[M+Na-2H]- 224.00531 144.6
[M]+ 203.03009 141.4
[M]- 203.03119 141.4
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.