CID 1326

Isocaffeine

Structural Information

Molecular Formula
C8H10N4O2
SMILES
CN1C=NC2=C1N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3
InChIKey
LPHGQDQBBGAPDZ-UHFFFAOYSA-N
Compound name
1,3,9-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

21494
Patents

194.08037 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.08765 138.3
[M+Na]+ 217.06959 153.7
[M-H]- 193.07309 139.7
[M+NH4]+ 212.11419 156.6
[M+K]+ 233.04353 150.2
[M+H-H2O]+ 177.07763 131.0
[M+HCOO]- 239.07857 160.6
[M+CH3COO]- 253.09422 185.2
[M+Na-2H]- 215.05504 144.5
[M]+ 194.07982 144.3
[M]- 194.08092 144.3
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