CID 3303913

120068-79-3

Structural Information

Molecular Formula

C₁₁H₅Cl₂F₃N₄

SMILES

C1=C(C=C(C(=C1Cl)N2C(=CC(=N2)C#N)N)Cl)C(F)(F)F

InChI

InChI=1S/C11H5Cl2F3N4/c12-7-1-5(11(14,15)16)2-8(13)10(7)20-9(18)3-6(4-17)19-20/h1-3H,18H2

InChIKey

QPZYPAMYHBOUTC-UHFFFAOYSA-N

Compound name

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 446
Patents: 319.98434 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]+	320.99162	160.2
[M+Na]+	342.97356	171.1
[M+NH4]+	338.01816	162.4
[M+K]+	358.94750	163.7
[M-H]-	318.97706	151.3
[M+Na-2H]-	340.95901	162.5
[M]+	319.98379	158.8
[M]-	319.98489	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe