CID 4255846

98534-82-8

Structural Information

Molecular Formula

C₁₁H₆ClF₃N₂O₂

SMILES

C1=CC(=CC(=C1)Cl)N2C(=C(C=N2)C(=O)O)C(F)(F)F

InChI

InChI=1S/C11H6ClF3N2O2/c12-6-2-1-3-7(4-6)17-9(11(13,14)15)8(5-16-17)10(18)19/h1-5H,(H,18,19)

InChIKey

FIZDWSPZPPDMBZ-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 290.007 Da
Monoisotopic Mass: 3.0
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]+	291.014276	155.1
[M+Na]+	312.996218	166.4
[M-H]-	288.999724	155.0
[M+NH4]+	308.040823	170.1
[M+K]+	328.970158	160.6
[M+H-H2O]+	273.004260	145.8
[M+HCOO]-	335.005201	167.3
[M+CH3COO]-	349.020851	194.9
[M+Na-2H]-	310.981666	157.2
[M]+	290.00645142	153.9
[M]-	290.00754858	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe