CID 6053911

1998-63-6

Structural Information

Molecular Formula

C₆H₂ClF₃N₄

SMILES

C1=NC2=C(N1)C(=NC(=N2)C(F)(F)F)Cl

InChI

InChI=1S/C6H2ClF3N4/c7-3-2-4(12-1-11-2)14-5(13-3)6(8,9)10/h1H,(H,11,12,13,14)

InChIKey

GRFXWPMEDWAEMH-UHFFFAOYSA-N

Compound name

6-chloro-2-(trifluoromethyl)-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 87
Patents: 221.992 Da
Monoisotopic Mass: 2.0
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]+	222.99928	137.7
[M+Na]+	244.98122	148.6
[M+NH4]+	240.02582	142.7
[M+K]+	260.95516	145.7
[M-H]-	220.98472	132.6
[M+Na-2H]-	242.96667	142.2
[M]+	221.99145	137.7
[M]-	221.99255	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe