CID 55252177

1314904-42-1

Structural Information

Molecular Formula

C₆H₈F₃N₃

SMILES

C1=NNC(=C1CCN)C(F)(F)F

InChI

InChI=1S/C6H8F3N3/c7-6(8,9)5-4(1-2-10)3-11-12-5/h3H,1-2,10H2,(H,11,12)

InChIKey

IPZKOONQYJGHSW-UHFFFAOYSA-N

Compound name

2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 179.06703 Da
Monoisotopic Mass: 0.5
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]+	180.074306	132.8
[M+Na]+	202.056248	141.6
[M-H]-	178.059754	128.4
[M+NH4]+	197.100853	150.9
[M+K]+	218.030188	138.4
[M+H-H2O]+	162.064290	123.8
[M+HCOO]-	224.065231	150.6
[M+CH3COO]-	238.080881	178.3
[M+Na-2H]-	200.041696	137.3
[M]+	179.06648142	126.0
[M]-	179.06757858	126.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe