CID 3053826

7-(3-nicotinamidopropyl)theophylline

Structural Information

Molecular Formula
C16H18N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNC(=O)C3=CN=CC=C3
InChI
InChI=1S/C16H18N6O3/c1-20-13-12(15(24)21(2)16(20)25)22(10-19-13)8-4-7-18-14(23)11-5-3-6-17-9-11/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,18,23)
InChIKey
VPNIXCPSFPGQQX-UHFFFAOYSA-N
Compound name
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.14404 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.15132 180.7
[M+Na]+ 365.13326 192.4
[M-H]- 341.13676 183.5
[M+NH4]+ 360.17786 190.2
[M+K]+ 381.10720 186.5
[M+H-H2O]+ 325.14130 170.0
[M+HCOO]- 387.14224 200.5
[M+CH3COO]- 401.15789 214.4
[M+Na-2H]- 363.11871 184.6
[M]+ 342.14349 186.5
[M]- 342.14459 186.5
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.