CID 10661

8-chlorotheophylline

Structural Information

Molecular Formula
C7H7ClN4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl
InChI
InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
InChIKey
RYIGNEOBDRVTHA-UHFFFAOYSA-N
Compound name
8-chloro-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

37
References

1818
Patents

214.02576 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.03304 140.3
[M+Na]+ 237.01498 156.2
[M-H]- 213.01848 140.2
[M+NH4]+ 232.05958 157.8
[M+K]+ 252.98892 150.6
[M+H-H2O]+ 197.02302 133.6
[M+HCOO]- 259.02396 156.6
[M+CH3COO]- 273.03961 154.3
[M+Na-2H]- 235.00043 146.0
[M]+ 214.02521 145.7
[M]- 214.02631 145.7
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