CID 135430307

309947-91-9

Structural Information

Molecular Formula

C₁₀H₁₃N₅O₃

SMILES

CC(C)(C)OC(=O)NC1=NC2=C(C(=O)N1)NC=N2

InChI

InChI=1S/C10H13N5O3/c1-10(2,3)18-9(17)15-8-13-6-5(7(16)14-8)11-4-12-6/h4H,1-3H3,(H3,11,12,13,14,15,16,17)

InChIKey

HUXGLYJQFDJVSE-UHFFFAOYSA-N

Compound name

tert-butyl N-(6-oxo-1,7-dihydropurin-2-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 251.10184 Da
Monoisotopic Mass: 0.5
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]+	252.10912	156.8
[M+Na]+	274.09106	166.8
[M-H]-	250.09456	154.9
[M+NH4]+	269.13566	170.2
[M+K]+	290.06500	162.9
[M+H-H2O]+	234.09910	149.2
[M+HCOO]-	296.10004	174.2
[M+CH3COO]-	310.11569	189.0
[M+Na-2H]-	272.07651	163.9
[M]+	251.10129	157.9
[M]-	251.10239	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe