CID 62891958

1339834-08-0

Structural Information

Molecular Formula
C9H12F2N2O2
SMILES
CC(C)CN1C(=C(C=N1)C(=O)O)C(F)F
InChI
InChI=1S/C9H12F2N2O2/c1-5(2)4-13-7(8(10)11)6(3-12-13)9(14)15/h3,5,8H,4H2,1-2H3,(H,14,15)
InChIKey
OYFBYMFSYFWNMM-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-1-(2-methylpropyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.08669 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.09397 144.5
[M+Na]+ 241.07591 152.7
[M-H]- 217.07941 141.9
[M+NH4]+ 236.12051 161.5
[M+K]+ 257.04985 150.9
[M+H-H2O]+ 201.08395 136.1
[M+HCOO]- 263.08489 161.2
[M+CH3COO]- 277.10054 187.7
[M+Na-2H]- 239.06136 143.7
[M]+ 218.08614 143.0
[M]- 218.08724 143.0
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.