CID 135433881

75128-73-3

Structural Information

Molecular Formula

C₁₂H₁₅N₅O₅

SMILES

CC(=O)NC1=NC2=C(C(=O)N1)N=CN2COCCOC(=O)C

InChI

InChI=1S/C12H15N5O5/c1-7(18)14-12-15-10-9(11(20)16-12)13-5-17(10)6-21-3-4-22-8(2)19/h5H,3-4,6H2,1-2H3,(H2,14,15,16,18,20)

InChIKey

VBHLKZHSCMQLTI-UHFFFAOYSA-N

Compound name

2-[(2-acetamido-6-oxo-1H-purin-9-yl)methoxy]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 51
Patents: 309.10733 Da
Monoisotopic Mass: -1.2
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]+	310.11461	166.5
[M+Na]+	332.09655	175.9
[M-H]-	308.10005	165.6
[M+NH4]+	327.14115	177.9
[M+K]+	348.07049	173.2
[M+H-H2O]+	292.10459	157.6
[M+HCOO]-	354.10553	185.9
[M+CH3COO]-	368.12118	203.4
[M+Na-2H]-	330.08200	170.7
[M]+	309.10678	172.6
[M]-	309.10788	172.6

Literature stripe

literature stripe

Patent stripe

patents stripe