CID 63935788

1343894-50-7

Structural Information

Molecular Formula
C9H11F3N2O2
SMILES
CC1=C(C(=NN1CC(F)(F)F)C)CC(=O)O
InChI
InChI=1S/C9H11F3N2O2/c1-5-7(3-8(15)16)6(2)14(13-5)4-9(10,11)12/h3-4H2,1-2H3,(H,15,16)
InChIKey
UCFGWZYLWDZPDR-UHFFFAOYSA-N
Compound name
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.07726 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.08454 146.9
[M+Na]+ 259.06648 157.1
[M-H]- 235.06998 143.5
[M+NH4]+ 254.11108 163.8
[M+K]+ 275.04042 154.4
[M+H-H2O]+ 219.07452 138.5
[M+HCOO]- 281.07546 163.0
[M+CH3COO]- 295.09111 189.6
[M+Na-2H]- 257.05193 148.1
[M]+ 236.07671 145.2
[M]- 236.07781 145.2
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

No patent data available for this compound.