CID 63327958

1339853-41-6

Structural Information

Molecular Formula

C₁₀H₉F₂N₃

SMILES

C1=CC(=CC=C1C2=CN(N=C2)C(F)F)N

InChI

InChI=1S/C10H9F2N3/c11-10(12)15-6-8(5-14-15)7-1-3-9(13)4-2-7/h1-6,10H,13H2

InChIKey

JOOAYQJZOKOITB-UHFFFAOYSA-N

Compound name

4-[1-(difluoromethyl)pyrazol-4-yl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 209.07645 Da
Monoisotopic Mass: 2.0
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]+	210.08373	141.0
[M+Na]+	232.06567	150.1
[M-H]-	208.06917	142.6
[M+NH4]+	227.11027	158.4
[M+K]+	248.03961	146.2
[M+H-H2O]+	192.07371	131.1
[M+HCOO]-	254.07465	162.2
[M+CH3COO]-	268.09030	188.0
[M+Na-2H]-	230.05112	144.3
[M]+	209.07590	136.8
[M]-	209.07700	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe