CID 7147387

4-chloro-3-(trifluoromethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₄H₂ClF₃N₂

SMILES

C1=NNC(=C1Cl)C(F)(F)F

InChI

InChI=1S/C4H2ClF3N2/c5-2-1-9-10-3(2)4(6,7)8/h1H,(H,9,10)

InChIKey

YTLDTZLZQMKURR-UHFFFAOYSA-N

Compound name

4-chloro-5-(trifluoromethyl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 145
Patents: 169.98586 Da
Monoisotopic Mass: 1.8
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]+	170.99314	124.7
[M+Na]+	192.97508	135.9
[M-H]-	168.97858	120.9
[M+NH4]+	188.01968	144.6
[M+K]+	208.94902	131.7
[M+H-H2O]+	152.98312	116.9
[M+HCOO]-	214.98406	138.0
[M+CH3COO]-	228.99971	172.1
[M+Na-2H]-	190.96053	130.4
[M]+	169.98531	120.6
[M]-	169.98641	120.6

Literature stripe

literature stripe

Patent stripe

patents stripe