CID 17024557

2-[4-chloro-5-methyl-3-(trifluoromethyl)-1h-pyrazol-1-yl]propanoic acid

Structural Information

Molecular Formula
C8H8ClF3N2O2
SMILES
CC1=C(C(=NN1C(C)C(=O)O)C(F)(F)F)Cl
InChI
InChI=1S/C8H8ClF3N2O2/c1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h4H,1-2H3,(H,15,16)
InChIKey
DNXCHZFSKZIXAH-UHFFFAOYSA-N
Compound name
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

256.02264 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.02992 146.0
[M+Na]+ 279.01186 157.0
[M-H]- 255.01536 142.8
[M+NH4]+ 274.05646 162.8
[M+K]+ 294.98580 153.1
[M+H-H2O]+ 239.01990 138.5
[M+HCOO]- 301.02084 156.9
[M+CH3COO]- 315.03649 191.2
[M+Na-2H]- 276.99731 146.4
[M]+ 256.02209 145.2
[M]- 256.02319 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

patents stripe