CID 3053825

7-(2-nicotinamidoethyl)theophylline

Structural Information

Molecular Formula
C15H16N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNC(=O)C3=CN=CC=C3
InChI
InChI=1S/C15H16N6O3/c1-19-12-11(14(23)20(2)15(19)24)21(9-18-12)7-6-17-13(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3,(H,17,22)
InChIKey
OYGQOFGOKQNKOK-UHFFFAOYSA-N
Compound name
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.1284 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13568 176.4
[M+Na]+ 351.11762 188.6
[M-H]- 327.12112 179.4
[M+NH4]+ 346.16222 186.5
[M+K]+ 367.09156 182.9
[M+H-H2O]+ 311.12566 165.9
[M+HCOO]- 373.12660 196.5
[M+CH3COO]- 387.14225 211.6
[M+Na-2H]- 349.10307 180.8
[M]+ 328.12785 181.9
[M]- 328.12895 181.9
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.