CID 26103

8-chloroxanthine

Structural Information

Molecular Formula
C5H3ClN4O2
SMILES
C12=C(NC(=O)NC1=O)N=C(N2)Cl
InChI
InChI=1S/C5H3ClN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H3,7,8,9,10,11,12)
InChIKey
OZPCWWUKRLUQSS-UHFFFAOYSA-N
Compound name
8-chloro-3,7-dihydropurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

179
Patents

185.99445 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.001726 132.0
[M+Na]+ 208.983668 146.1
[M-H]- 184.987174 128.7
[M+NH4]+ 204.028273 148.5
[M+K]+ 224.957608 139.3
[M+H-H2O]+ 168.991710 125.6
[M+HCOO]- 230.992651 146.0
[M+CH3COO]- 245.008301 144.7
[M+Na-2H]- 206.969116 139.3
[M]+ 185.99390142 132.2
[M]- 185.99499858 132.2
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