CID 57326438

851165-38-3

Structural Information

Molecular Formula

C₁₀H₁₁ClN₄O₂

SMILES

CC(C)(C)OC(=O)N1C=NC2=C1N=CN=C2Cl

InChI

InChI=1S/C10H11ClN4O2/c1-10(2,3)17-9(16)15-5-14-6-7(11)12-4-13-8(6)15/h4-5H,1-3H3

InChIKey

MYJWAZOEDABXLW-UHFFFAOYSA-N

Compound name

tert-butyl 6-chloropurine-9-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 254.05705 Da
Monoisotopic Mass: 2.3
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]+	255.06433	155.2
[M+Na]+	277.04627	167.5
[M-H]-	253.04977	155.5
[M+NH4]+	272.09087	171.2
[M+K]+	293.02021	163.7
[M+H-H2O]+	237.05431	147.4
[M+HCOO]-	299.05525	169.4
[M+CH3COO]-	313.07090	191.1
[M+Na-2H]-	275.03172	161.8
[M]+	254.05650	161.7
[M]-	254.05760	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe