CID 2519

Caffeine

Structural Information

Molecular Formula
C8H10N4O2
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChIKey
RYYVLZVUVIJVGH-UHFFFAOYSA-N
Compound name
1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
11
Annotation Hits

31835
References

30837
Patents

194.08037 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.087646 138.3
[M+Na]+ 217.069588 153.7
[M-H]- 193.073094 139.7
[M+NH4]+ 212.114193 156.6
[M+K]+ 233.043528 150.2
[M+H-H2O]+ 177.077630 131.0
[M+HCOO]- 239.078571 160.6
[M+CH3COO]- 253.094221 185.2
[M+Na-2H]- 215.055036 144.5
[M]+ 194.07982142 144.3
[M]- 194.08091858 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