CID 1206965

235106-12-4

Structural Information

Molecular Formula

C₅H₄ClF₃N₂

SMILES

CC1=C(C(=NN1)C(F)(F)F)Cl

InChI

InChI=1S/C5H4ClF3N2/c1-2-3(6)4(11-10-2)5(7,8)9/h1H3,(H,10,11)

InChIKey

KNTOBPVSOYISFT-UHFFFAOYSA-N

Compound name

4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 159
Patents: 184.00151 Da
Monoisotopic Mass: 2.2
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]+	185.00879	129.3
[M+Na]+	206.99073	141.0
[M-H]-	182.99423	125.7
[M+NH4]+	202.03533	148.9
[M+K]+	222.96467	136.5
[M+H-H2O]+	166.99877	121.6
[M+HCOO]-	228.99971	142.3
[M+CH3COO]-	243.01536	176.2
[M+Na-2H]-	204.97618	133.8
[M]+	184.00096	125.9
[M]-	184.00206	125.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe