CID 135480724

108436-36-8

Structural Information

Molecular Formula

C₉H₁₂ClN₅O₃

SMILES

C1=NC2=C(N1COC(CO)CCl)N=C(NC2=O)N

InChI

InChI=1S/C9H12ClN5O3/c10-1-5(2-16)18-4-15-3-12-6-7(15)13-9(11)14-8(6)17/h3,5,16H,1-2,4H2,(H3,11,13,14,17)

InChIKey

FQZPLTGJIGCMPY-UHFFFAOYSA-N

Compound name

2-amino-9-[(1-chloro-3-hydroxypropan-2-yl)oxymethyl]-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 273.06287 Da
Monoisotopic Mass: -1.3
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]+	274.07015	155.2
[M+Na]+	296.05209	166.2
[M-H]-	272.05559	152.5
[M+NH4]+	291.09669	168.3
[M+K]+	312.02603	160.9
[M+H-H2O]+	256.06013	147.5
[M+HCOO]-	318.06107	169.0
[M+CH3COO]-	332.07672	192.9
[M+Na-2H]-	294.03754	159.8
[M]+	273.06232	158.6
[M]-	273.06342	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe