CID 70835

1-butyltheobromine

Structural Information

Molecular Formula
C11H16N4O2
SMILES
CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C
InChI
InChI=1S/C11H16N4O2/c1-4-5-6-15-10(16)8-9(12-7-13(8)2)14(3)11(15)17/h7H,4-6H2,1-3H3
InChIKey
ZCUPBJOZMPROIJ-UHFFFAOYSA-N
Compound name
1-butyl-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

236.12732 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.13460 152.2
[M+Na]+ 259.11654 166.2
[M-H]- 235.12004 153.0
[M+NH4]+ 254.16114 168.7
[M+K]+ 275.09048 162.0
[M+H-H2O]+ 219.12458 144.2
[M+HCOO]- 281.12552 173.4
[M+CH3COO]- 295.14117 194.1
[M+Na-2H]- 257.10199 156.8
[M]+ 236.12677 159.1
[M]- 236.12787 159.1
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