CID 21552

Caffeine, 8-(p-aminobenzyl)-

Structural Information

Molecular Formula
C15H17N5O2
SMILES
CN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CC3=CC=C(C=C3)N
InChI
InChI=1S/C15H17N5O2/c1-18-11(8-9-4-6-10(16)7-5-9)17-13-12(18)14(21)20(3)15(22)19(13)2/h4-7H,8,16H2,1-3H3
InChIKey
OSKJFYYILYDPAQ-UHFFFAOYSA-N
Compound name
8-[(4-aminophenyl)methyl]-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

1
Patents

299.1382 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14548 171.6
[M+Na]+ 322.12742 186.0
[M-H]- 298.13092 176.1
[M+NH4]+ 317.17202 184.9
[M+K]+ 338.10136 179.6
[M+H-H2O]+ 282.13546 162.3
[M+HCOO]- 344.13640 193.1
[M+CH3COO]- 358.15205 184.0
[M+Na-2H]- 320.11287 174.4
[M]+ 299.13765 176.6
[M]- 299.13875 176.6
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