CID 19619539

1006447-79-5

Structural Information

Molecular Formula

C₉H₈ClF₃N₂O₂

SMILES

C1CC1C2=C(C(=NN2CC(=O)O)C(F)(F)F)Cl

InChI

InChI=1S/C9H8ClF3N2O2/c10-6-7(4-1-2-4)15(3-5(16)17)14-8(6)9(11,12)13/h4H,1-3H2,(H,16,17)

InChIKey

BAFHZHYAHQEHCA-UHFFFAOYSA-N

Compound name

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 268.02264 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	269.029916	147.7
[M+Na]+	291.011858	159.6
[M-H]-	267.015364	147.9
[M+NH4]+	286.056463	158.9
[M+K]+	306.985798	153.0
[M+H-H2O]+	251.019900	139.0
[M+HCOO]-	313.020841	159.6
[M+CH3COO]-	327.036491	194.6
[M+Na-2H]-	288.997306	148.9
[M]+	268.02209142	148.9
[M]-	268.02318858	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe