CID 21031

8-chlorocaffeine

Structural Information

Molecular Formula
C8H9ClN4O2
SMILES
CN1C2=C(N=C1Cl)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C8H9ClN4O2/c1-11-4-5(10-7(11)9)12(2)8(15)13(3)6(4)14/h1-3H3
InChIKey
HGKPGBJNNATDRR-UHFFFAOYSA-N
Compound name
8-chloro-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

91
Patents

228.0414 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.048676 144.1
[M+Na]+ 251.030618 160.9
[M-H]- 227.034124 145.5
[M+NH4]+ 246.075223 162.0
[M+K]+ 267.004558 155.9
[M+H-H2O]+ 211.038660 137.2
[M+HCOO]- 273.039601 161.5
[M+CH3COO]- 287.055251 190.2
[M+Na-2H]- 249.016066 149.0
[M]+ 228.04085142 152.0
[M]- 228.04194858 152.0
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