CID 134587381

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

Structural Information

Molecular Formula
C9H11F3N2O3
SMILES
CC(C)(COC1=C(C=NN1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H11F3N2O3/c1-8(2,9(10,11)12)4-17-6-5(7(15)16)3-13-14-6/h3H,4H2,1-2H3,(H,13,14)(H,15,16)
InChIKey
UVJSCAUSYDTORL-UHFFFAOYSA-N
Compound name
5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

60
Patents

252.07217 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.07945 151.1
[M+Na]+ 275.06139 159.1
[M-H]- 251.06489 145.9
[M+NH4]+ 270.10599 165.9
[M+K]+ 291.03533 156.6
[M+H-H2O]+ 235.06943 142.8
[M+HCOO]- 297.07037 164.2
[M+CH3COO]- 311.08602 187.2
[M+Na-2H]- 273.04684 154.3
[M]+ 252.07162 147.5
[M]- 252.07272 147.5
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

patents stripe