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]+ 223.03250 139.6
[M+Na]+ 245.01444 148.6
[M-H]- 221.01794 135.9
[M+NH4]+ 240.05904 156.1
[M+K]+ 260.98838 146.9
[M+H-H2O]+ 205.02248 130.9
[M+HCOO]- 267.02342 155.7
[M+CH3COO]- 281.03907 183.2
[M+Na-2H]- 242.99989 142.2
[M]+ 222.02467 136.5
[M]- 222.02577 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.