CID 63317827

1784927-27-0

Structural Information

Molecular Formula

C₆H₆F₃N₃

SMILES

C1=CN=C(N=C1C(F)(F)F)CN

InChI

InChI=1S/C6H6F3N3/c7-6(8,9)4-1-2-11-5(3-10)12-4/h1-2H,3,10H2

InChIKey

OCSRVUPTMKFXGM-UHFFFAOYSA-N

Compound name

[4-(trifluoromethyl)pyrimidin-2-yl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 177.05138 Da
Monoisotopic Mass: 0.0
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]+	178.05866	132.2
[M+Na]+	200.04060	141.7
[M-H]-	176.04410	129.2
[M+NH4]+	195.08520	149.4
[M+K]+	216.01454	138.8
[M+H-H2O]+	160.04864	122.8
[M+HCOO]-	222.04958	150.7
[M+CH3COO]-	236.06523	180.8
[M+Na-2H]-	198.02605	139.5
[M]+	177.05083	126.6
[M]-	177.05193	126.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe