CID 50896739

1-(3,3,3-trifluoropropyl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C7H7F3N2O2
SMILES
C1=CN(N=C1C(=O)O)CCC(F)(F)F
InChI
InChI=1S/C7H7F3N2O2/c8-7(9,10)2-4-12-3-1-5(11-12)6(13)14/h1,3H,2,4H2,(H,13,14)
InChIKey
XMSUVTNRSBZIEM-UHFFFAOYSA-N
Compound name
1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

208.04596 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05324 145.7
[M+Na]+ 231.03518 152.3
[M+NH4]+ 226.07978 149.2
[M+K]+ 247.00912 151.0
[M-H]- 207.03868 139.4
[M+Na-2H]- 229.02063 147.1
[M]+ 208.04541 144.3
[M]- 208.04651 144.3
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