CID 11000556

175695-32-6

Structural Information

Molecular Formula

C₁₁H₁₄ClN₅O₂

SMILES

CC(C)(C)OC(=O)CN1C=NC2=C1N=C(N=C2Cl)N

InChI

InChI=1S/C11H14ClN5O2/c1-11(2,3)19-6(18)4-17-5-14-7-8(12)15-10(13)16-9(7)17/h5H,4H2,1-3H3,(H2,13,15,16)

InChIKey

ZRKRPDZEHCMYSH-UHFFFAOYSA-N

Compound name

tert-butyl 2-(2-amino-6-chloropurin-9-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.0836 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]+	284.090876	164.5
[M+Na]+	306.072818	176.2
[M-H]-	282.076324	164.6
[M+NH4]+	301.117423	178.9
[M+K]+	322.046758	171.9
[M+H-H2O]+	266.080860	156.7
[M+HCOO]-	328.081801	178.8
[M+CH3COO]-	342.097451	200.2
[M+Na-2H]-	304.058266	169.5
[M]+	283.08305142	170.2
[M]-	283.08414858	170.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.