CID 135435089

123994-82-1

Structural Information

Molecular Formula

C₁₁H₁₇N₅O

SMILES

CCCCCCNC1=NC2=C(C(=O)N1)NC=N2

InChI

InChI=1S/C11H17N5O/c1-2-3-4-5-6-12-11-15-9-8(10(17)16-11)13-7-14-9/h7H,2-6H2,1H3,(H3,12,13,14,15,16,17)

InChIKey

GKSZXMSYBGLUJH-UHFFFAOYSA-N

Compound name

2-(hexylamino)-1,7-dihydropurin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 10
Patents: 235.14331 Da
Monoisotopic Mass: 1.7
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]+	236.15059	153.2
[M+Na]+	258.13253	162.5
[M-H]-	234.13603	150.2
[M+NH4]+	253.17713	167.2
[M+K]+	274.10647	156.7
[M+H-H2O]+	218.14057	144.5
[M+HCOO]-	280.14151	172.3
[M+CH3COO]-	294.15716	189.1
[M+Na-2H]-	256.11798	159.9
[M]+	235.14276	153.9
[M]-	235.14386	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe