CID 7018513

3-[5-cyclopropyl-3-(trifluoromethyl)-1h-pyrazol-1-yl]propanoic acid

Structural Information

Molecular Formula
C10H11F3N2O2
SMILES
C1CC1C2=CC(=NN2CCC(=O)O)C(F)(F)F
InChI
InChI=1S/C10H11F3N2O2/c11-10(12,13)8-5-7(6-1-2-6)15(14-8)4-3-9(16)17/h5-6H,1-4H2,(H,16,17)
InChIKey
NSHHJMBUPYGXKS-UHFFFAOYSA-N
Compound name
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07726 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08454 149.2
[M+Na]+ 271.06648 159.5
[M-H]- 247.06998 149.3
[M+NH4]+ 266.11108 160.2
[M+K]+ 287.04042 154.4
[M+H-H2O]+ 231.07452 139.7
[M+HCOO]- 293.07546 165.3
[M+CH3COO]- 307.09111 192.7
[M+Na-2H]- 269.05193 150.9
[M]+ 248.07671 148.7
[M]- 248.07781 148.7
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.