CID 3075664

195252-47-2

Structural Information

Molecular Formula

C₁₃H₁₄F₃N₅

SMILES

C1CC1CN2C=NC3=C(N=C(N=C32)C(F)(F)F)NC4CC4

InChI

InChI=1S/C13H14F3N5/c14-13(15,16)12-19-10(18-8-3-4-8)9-11(20-12)21(6-17-9)5-7-1-2-7/h6-8H,1-5H2,(H,18,19,20)

InChIKey

HEOSGBAADACZLN-UHFFFAOYSA-N

Compound name

N-cyclopropyl-9-(cyclopropylmethyl)-2-(trifluoromethyl)purin-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 297.12012 Da
Monoisotopic Mass: 2.5
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]+	298.12740	181.1
[M+Na]+	320.10934	191.3
[M-H]-	296.11284	183.1
[M+NH4]+	315.15394	183.3
[M+K]+	336.08328	183.6
[M+H-H2O]+	280.11738	170.6
[M+HCOO]-	342.11832	195.6
[M+CH3COO]-	356.13397	187.9
[M+Na-2H]-	318.09479	182.5
[M]+	297.11957	182.3
[M]-	297.12067	182.3

Literature stripe

literature stripe

Patent stripe

patents stripe