CID 47002911

1235440-61-5

Structural Information

Molecular Formula
C8H9F3N2O2
SMILES
CC(C)N1C(=C(C=N1)C(=O)O)C(F)(F)F
InChI
InChI=1S/C8H9F3N2O2/c1-4(2)13-6(8(9,10)11)5(3-12-13)7(14)15/h3-4H,1-2H3,(H,14,15)
InChIKey
CIPPUTFULIROLY-UHFFFAOYSA-N
Compound name
1-propan-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

222.06161 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.068886 142.3
[M+Na]+ 245.050828 151.7
[M-H]- 221.054334 138.8
[M+NH4]+ 240.095433 159.3
[M+K]+ 261.024768 149.7
[M+H-H2O]+ 205.058870 133.9
[M+HCOO]- 267.059811 157.7
[M+CH3COO]- 281.075461 186.2
[M+Na-2H]- 243.036276 143.6
[M]+ 222.06106142 139.2
[M]- 222.06215858 139.2
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