CID 10757869

218431-08-4

Structural Information

Molecular Formula

C₁₀H₁₀BrClN₄O

SMILES

C1CCOC(C1)N2C3=C(C(=NC=N3)Cl)N=C2Br

InChI

InChI=1S/C10H10BrClN4O/c11-10-15-7-8(12)13-5-14-9(7)16(10)6-3-1-2-4-17-6/h5-6H,1-4H2

InChIKey

ZRHRGBOVIJMVGW-UHFFFAOYSA-N

Compound name

8-bromo-6-chloro-9-(oxan-2-yl)purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 315.97266 Da
Monoisotopic Mass: 2.8
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]+	316.97994	157.8
[M+Na]+	338.96188	171.9
[M-H]-	314.96538	163.5
[M+NH4]+	334.00648	173.5
[M+K]+	354.93582	160.4
[M+H-H2O]+	298.96992	155.8
[M+HCOO]-	360.97086	168.7
[M+CH3COO]-	374.98651	171.3
[M+Na-2H]-	336.94733	164.6
[M]+	315.97211	177.9
[M]-	315.97321	177.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe