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 152.1
[M+Na]+ 281.04119 167.7
[M-H]- 257.04469 152.0
[M+NH4]+ 276.08579 167.9
[M+K]+ 297.01513 162.3
[M+H-H2O]+ 241.04923 145.2
[M+HCOO]- 303.05017 167.9
[M+CH3COO]- 317.06582 192.9
[M+Na-2H]- 279.02664 156.1
[M]+ 258.05142 160.0
[M]- 258.05252 160.0
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.