CID 1876853

378758-70-4

Structural Information

Molecular Formula

C₇H₆ClF₃N₂O₂

SMILES

CC1=C(C(=NN1CC(=O)O)C(F)(F)F)Cl

InChI

InChI=1S/C7H6ClF3N2O2/c1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15/h2H2,1H3,(H,14,15)

InChIKey

IZBZQUREHISXFJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1764
Patents: 242.00699 Da
Monoisotopic Mass: 1.9
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]+	243.01427	142.2
[M+Na]+	264.99621	153.8
[M-H]-	240.99971	138.9
[M+NH4]+	260.04081	159.6
[M+K]+	280.97015	149.7
[M+H-H2O]+	225.00425	134.5
[M+HCOO]-	287.00519	154.3
[M+CH3COO]-	301.02084	187.3
[M+Na-2H]-	262.98166	144.1
[M]+	242.00644	141.6
[M]-	242.00754	141.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe