CID 135566413

Tert-butyl [(2-amino-4-oxo-4,7-dihydro-3h-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate

Structural Information

Molecular Formula

C₁₂H₁₇N₅O₃

SMILES

CC(C)(C)OC(=O)NCC1=CNC2=C1C(=O)NC(=N2)N

InChI

InChI=1S/C12H17N5O3/c1-12(2,3)20-11(19)15-5-6-4-14-8-7(6)9(18)17-10(13)16-8/h4H,5H2,1-3H3,(H,15,19)(H4,13,14,16,17,18)

InChIKey

RXVQMCMIOHBKNE-UHFFFAOYSA-N

Compound name

tert-butyl N-[(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 279.13315 Da
Monoisotopic Mass: -0.3
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]+	280.140426	164.6
[M+Na]+	302.122368	173.6
[M-H]-	278.125874	163.5
[M+NH4]+	297.166973	177.8
[M+K]+	318.096308	169.3
[M+H-H2O]+	262.130410	157.3
[M+HCOO]-	324.131351	183.0
[M+CH3COO]-	338.147001	198.1
[M+Na-2H]-	300.107816	169.6
[M]+	279.13260142	164.6
[M]-	279.13369858	164.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.