CID 5380637

8-prop-1-enylcaffeine

Structural Information

Molecular Formula
C11H14N4O2
SMILES
C/C=C/C1=NC2=C(N1C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C11H14N4O2/c1-5-6-7-12-9-8(13(7)2)10(16)15(4)11(17)14(9)3/h5-6H,1-4H3/b6-5+
InChIKey
NLJFVWINVFJJCG-AATRIKPKSA-N
Compound name
1,3,7-trimethyl-8-[(E)-prop-1-enyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.11168 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.11896 151.1
[M+Na]+ 257.10090 166.5
[M-H]- 233.10440 152.5
[M+NH4]+ 252.14550 168.1
[M+K]+ 273.07484 161.7
[M+H-H2O]+ 217.10894 143.7
[M+HCOO]- 279.10988 172.6
[M+CH3COO]- 293.12553 193.9
[M+Na-2H]- 255.08635 155.0
[M]+ 234.11113 157.8
[M]- 234.11223 157.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.