CID 121200252

1-(3,3,3-trifluoro-2-oxopropyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C7H5F3N2O3
SMILES
C1=C(C=NN1CC(=O)C(F)(F)F)C(=O)O
InChI
InChI=1S/C7H5F3N2O3/c8-7(9,10)5(13)3-12-2-4(1-11-12)6(14)15/h1-2H,3H2,(H,14,15)
InChIKey
BTJNINCQTTYBGX-UHFFFAOYSA-N
Compound name
1-(3,3,3-trifluoro-2-oxopropyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.02522 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.032496 139.6
[M+Na]+ 245.014438 148.6
[M-H]- 221.017944 135.9
[M+NH4]+ 240.059043 156.1
[M+K]+ 260.988378 146.9
[M+H-H2O]+ 205.022480 130.9
[M+HCOO]- 267.023421 155.7
[M+CH3COO]- 281.039071 183.2
[M+Na-2H]- 242.999886 142.2
[M]+ 222.02467142 136.5
[M]- 222.02576858 136.5
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.