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

78
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 147.5
[M+Na]+ 246.09614 160.6
[M+NH4]+ 241.14074 152.9
[M+K]+ 262.07008 158.3
[M-H]- 222.09964 146.7
[M+Na-2H]- 244.08159 151.7
[M]+ 223.10637 148.8
[M]- 223.10747 148.8
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