CID 135415636

Schembl6703317

Structural Information

Molecular Formula
C8H10ClN5O2
SMILES
C1=NC2=C(N1COCCCl)C(=O)NC(=N2)N
InChI
InChI=1S/C8H10ClN5O2/c9-1-2-16-4-14-3-11-6-5(14)7(15)13-8(10)12-6/h3H,1-2,4H2,(H3,10,12,13,15)
InChIKey
UEHHWDODGYDIPF-UHFFFAOYSA-N
Compound name
2-amino-7-(2-chloroethoxymethyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

243.0523 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.05958 148.5
[M+Na]+ 266.04152 160.8
[M-H]- 242.04502 146.9
[M+NH4]+ 261.08612 163.5
[M+K]+ 282.01546 155.3
[M+H-H2O]+ 226.04956 140.5
[M+HCOO]- 288.05050 164.8
[M+CH3COO]- 302.06615 189.1
[M+Na-2H]- 264.02697 154.9
[M]+ 243.05175 152.5
[M]- 243.05285 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe