CID 2736431

230295-07-5

Structural Information

Molecular Formula

C₁₀H₆BrF₃N₂

SMILES

C1=CC=C(C=C1)C2=NNC(=C2Br)C(F)(F)F

InChI

InChI=1S/C10H6BrF3N2/c11-7-8(6-4-2-1-3-5-6)15-16-9(7)10(12,13)14/h1-5H,(H,15,16)

InChIKey

OBKUMDOWKMRFPB-UHFFFAOYSA-N

Compound name

4-bromo-3-phenyl-5-(trifluoromethyl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 289.96664 Da
Monoisotopic Mass: 3.5
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]+	290.97392	166.6
[M+Na]+	312.95586	168.2
[M+NH4]+	308.00046	168.8
[M+K]+	328.92980	168.9
[M-H]-	288.95936	163.1
[M+Na-2H]-	310.94131	168.2
[M]+	289.96609	164.5
[M]-	289.96719	164.5

Literature stripe

literature stripe

Patent stripe

patents stripe