CID 3042298

1-(3-hydroxypropyl)theobromine

Structural Information

Molecular Formula
C10H14N4O3
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)CCCO
InChI
InChI=1S/C10H14N4O3/c1-12-6-11-8-7(12)9(16)14(4-3-5-15)10(17)13(8)2/h6,15H,3-5H2,1-2H3
InChIKey
GHGVDQNEKGZLPE-UHFFFAOYSA-N
Compound name
1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

238.1066 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.11388 151.3
[M+Na]+ 261.09582 165.1
[M-H]- 237.09932 151.0
[M+NH4]+ 256.14042 166.9
[M+K]+ 277.06976 160.9
[M+H-H2O]+ 221.10386 143.6
[M+HCOO]- 283.10480 171.5
[M+CH3COO]- 297.12045 190.8
[M+Na-2H]- 259.08127 156.0
[M]+ 238.10605 157.5
[M]- 238.10715 157.5
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