CID 119055638

1823464-59-0

Structural Information

Molecular Formula
C9H11F3N2O2
SMILES
CCC(C(=O)O)N1C=C(C(=N1)C(F)(F)F)C
InChI
InChI=1S/C9H11F3N2O2/c1-3-6(8(15)16)14-4-5(2)7(13-14)9(10,11)12/h4,6H,3H2,1-2H3,(H,15,16)
InChIKey
LYWMJBRAHAKOSJ-UHFFFAOYSA-N
Compound name
2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.07726 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08454 147.0
[M+Na]+ 259.06648 156.0
[M-H]- 235.06998 143.4
[M+NH4]+ 254.11108 163.5
[M+K]+ 275.04042 153.8
[M+H-H2O]+ 219.07452 138.4
[M+HCOO]- 281.07546 162.1
[M+CH3COO]- 295.09111 189.2
[M+Na-2H]- 257.05193 147.7
[M]+ 236.07671 144.3
[M]- 236.07781 144.3
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.