CID 83435

Etofylline nicotinate

Structural Information

Molecular Formula
C15H15N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCOC(=O)C3=CN=CC=C3
InChI
InChI=1S/C15H15N5O4/c1-18-12-11(13(21)19(2)15(18)23)20(9-17-12)6-7-24-14(22)10-4-3-5-16-8-10/h3-5,8-9H,6-7H2,1-2H3
InChIKey
ZWIAODBBEZGVPY-UHFFFAOYSA-N
Compound name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

67
Patents

329.1124 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11968 174.9
[M+Na]+ 352.10162 187.8
[M-H]- 328.10512 177.9
[M+NH4]+ 347.14622 185.2
[M+K]+ 368.07556 182.8
[M+H-H2O]+ 312.10966 164.5
[M+HCOO]- 374.11060 194.1
[M+CH3COO]- 388.12625 208.7
[M+Na-2H]- 350.08707 178.6
[M]+ 329.11185 182.4
[M]- 329.11295 182.4
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

patents stripe