CID 5356609

98027-86-2

Structural Information

Molecular Formula
C5H2Cl2N4O
SMILES
C12=C(NC(=O)N1)N=C(N=C2Cl)Cl
InChI
InChI=1S/C5H2Cl2N4O/c6-2-1-3(10-4(7)9-2)11-5(12)8-1/h(H2,8,9,10,11,12)
InChIKey
XQTXZNIILLJNQA-UHFFFAOYSA-N
Compound name
2,6-dichloro-7,9-dihydropurin-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

203.96057 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.96785 133.9
[M+Na]+ 226.94979 148.3
[M-H]- 202.95329 131.0
[M+NH4]+ 221.99439 150.8
[M+K]+ 242.92373 141.4
[M+H-H2O]+ 186.95783 127.3
[M+HCOO]- 248.95877 143.7
[M+CH3COO]- 262.97442 146.5
[M+Na-2H]- 224.93524 140.8
[M]+ 203.96002 135.9
[M]- 203.96112 135.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe