CID 72213485

2707038-91-1

Structural Information

Molecular Formula

C₇H₈F₃N₃

SMILES

CC(C1=NC=C(C=N1)C(F)(F)F)N

InChI

InChI=1S/C7H8F3N3/c1-4(11)6-12-2-5(3-13-6)7(8,9)10/h2-4H,11H2,1H3

InChIKey

WSMHQFGEMUSHBN-UHFFFAOYSA-N

Compound name

1-[5-(trifluoromethyl)pyrimidin-2-yl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 191.06703 Da
Monoisotopic Mass: 0.4
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]+	192.074306	136.9
[M+Na]+	214.056248	145.7
[M-H]-	190.059754	133.8
[M+NH4]+	209.100853	153.4
[M+K]+	230.030188	143.0
[M+H-H2O]+	174.064290	127.4
[M+HCOO]-	236.065231	154.1
[M+CH3COO]-	250.080881	184.7
[M+Na-2H]-	212.041696	142.4
[M]+	191.06648142	130.9
[M]-	191.06757858	130.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe