CID 3048476

Theobromine, 8-chloro-1-(2-hydroxyethyl)-, nitrate (salt)

Structural Information

Molecular Formula
C9H11ClN4O3
SMILES
CN1C2=C(N=C1Cl)N(C(=O)N(C2=O)CCO)C
InChI
InChI=1S/C9H11ClN4O3/c1-12-5-6(11-8(12)10)13(2)9(17)14(3-4-15)7(5)16/h15H,3-4H2,1-2H3
InChIKey
LEBJETSSWRZCRZ-UHFFFAOYSA-N
Compound name
8-chloro-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.05197 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.05925 153.2
[M+Na]+ 281.04119 168.1
[M+NH4]+ 276.08579 158.7
[M+K]+ 297.01513 164.6
[M-H]- 257.04469 151.5
[M+Na-2H]- 279.02664 156.8
[M]+ 258.05142 154.9
[M]- 258.05252 154.9
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.