CID 135435088

123994-79-6

Structural Information

Molecular Formula

C₁₅H₁₁N₅O

SMILES

C1=CC=C2C=C(C=CC2=C1)NC3=NC4=C(C(=O)N3)NC=N4

InChI

InChI=1S/C15H11N5O/c21-14-12-13(17-8-16-12)19-15(20-14)18-11-6-5-9-3-1-2-4-10(9)7-11/h1-8H,(H3,16,17,18,19,20,21)

InChIKey

YUGNFZWBAPYCBO-UHFFFAOYSA-N

Compound name

2-(naphthalen-2-ylamino)-1,7-dihydropurin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 277.09637 Da
Monoisotopic Mass: 2.1
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]+	278.10365	159.9
[M+Na]+	300.08559	171.1
[M-H]-	276.08909	161.9
[M+NH4]+	295.13019	172.7
[M+K]+	316.05953	162.8
[M+H-H2O]+	260.09363	150.3
[M+HCOO]-	322.09457	178.7
[M+CH3COO]-	336.11022	170.8
[M+Na-2H]-	298.07104	169.4
[M]+	277.09582	159.0
[M]-	277.09692	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe