CID 149745032

2484774-18-5

Structural Information

Molecular Formula

C₅H₆F₃N₃

SMILES

CN1C(=C(C(=N1)C(F)F)F)N

InChI

InChI=1S/C5H6F3N3/c1-11-5(9)2(6)3(10-11)4(7)8/h4H,9H2,1H3

InChIKey

BBZQPVKQGDHMSE-UHFFFAOYSA-N

Compound name

3-(difluoromethyl)-4-fluoro-1-methylpyrazol-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 165.05138 Da
Monoisotopic Mass: 0.6
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]+	166.05866	127.1
[M+Na]+	188.04060	137.9
[M-H]-	164.04410	124.8
[M+NH4]+	183.08520	146.9
[M+K]+	204.01454	135.8
[M+H-H2O]+	148.04864	118.1
[M+HCOO]-	210.04958	147.3
[M+CH3COO]-	224.06523	181.4
[M+Na-2H]-	186.02605	129.3
[M]+	165.05083	122.6
[M]-	165.05193	122.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe