CID 25212416

1125828-30-9

Structural Information

Molecular Formula

C₁₂H₈ClF₃N₂O

SMILES

CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)C(=O)C(F)(F)F

InChI

InChI=1S/C12H8ClF3N2O/c1-7-4-5-18(17-7)10-6-8(13)2-3-9(10)11(19)12(14,15)16/h2-6H,1H3

InChIKey

YNKKCYYJEALSKL-UHFFFAOYSA-N

Compound name

1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 288.0277 Da
Monoisotopic Mass: 3.7
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]+	289.03498	161.8
[M+Na]+	311.01692	172.3
[M+NH4]+	306.06152	166.8
[M+K]+	326.99086	168.5
[M-H]-	287.02042	159.0
[M+Na-2H]-	309.00237	166.5
[M]+	288.02715	162.5
[M]-	288.02825	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe