CID 126844201

2098056-10-9

Structural Information

Molecular Formula

C₆H₉F₂N₃

SMILES

CN1C=C(C(=N1)C(F)F)CN

InChI

InChI=1S/C6H9F2N3/c1-11-3-4(2-9)5(10-11)6(7)8/h3,6H,2,9H2,1H3

InChIKey

WDKKGZNYJVJZSJ-UHFFFAOYSA-N

Compound name

[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 161.07645 Da
Monoisotopic Mass: -0.3
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]+	162.08373	129.7
[M+Na]+	184.06567	139.1
[M-H]-	160.06917	128.2
[M+NH4]+	179.11027	149.4
[M+K]+	200.03961	137.2
[M+H-H2O]+	144.07371	121.1
[M+HCOO]-	206.07465	150.7
[M+CH3COO]-	220.09030	180.5
[M+Na-2H]-	182.05112	132.6
[M]+	161.07590	126.3
[M]-	161.07700	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.