CID 95024

Theophylline, 8-(dimethylamino)-

Structural Information

Molecular Formula
C9H13N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N(C)C
InChI
InChI=1S/C9H13N5O2/c1-12(2)8-10-5-6(11-8)13(3)9(16)14(4)7(5)15/h1-4H3,(H,10,11)
InChIKey
QOFFIYLUCIEBBX-UHFFFAOYSA-N
Compound name
8-(dimethylamino)-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

223.10692 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.11420 147.6
[M+Na]+ 246.09614 161.3
[M-H]- 222.09964 149.0
[M+NH4]+ 241.14074 164.2
[M+K]+ 262.07008 158.0
[M+H-H2O]+ 206.10418 139.8
[M+HCOO]- 268.10512 169.6
[M+CH3COO]- 282.12077 194.0
[M+Na-2H]- 244.08159 152.7
[M]+ 223.10637 152.6
[M]- 223.10747 152.6
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.