CID 135408720

Theophylline, 8-(4-methylpiperidinoazo)-

Structural Information

Molecular Formula
C13H19N7O2
SMILES
CC1CCN(CC1)/N=N/C2=NC3=C(N2)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C13H19N7O2/c1-8-4-6-20(7-5-8)17-16-12-14-9-10(15-12)18(2)13(22)19(3)11(9)21/h8H,4-7H2,1-3H3,(H,14,15)/b17-16+
InChIKey
DGIMUZCEBVCVEW-WUKNDPDISA-N
Compound name
1,3-dimethyl-8-[(E)-(4-methylpiperidin-1-yl)diazenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.16003 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.16731 172.9
[M+Na]+ 328.14925 184.1
[M-H]- 304.15275 176.6
[M+NH4]+ 323.19385 184.6
[M+K]+ 344.12319 179.0
[M+H-H2O]+ 288.15729 162.3
[M+HCOO]- 350.15823 192.8
[M+CH3COO]- 364.17388 212.4
[M+Na-2H]- 326.13470 176.6
[M]+ 305.15948 174.4
[M]- 305.16058 174.4
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.