CID 3062320

Theophylline, 7-(2-oxo-4-piperidinobutyl)-6-thio-, hydrochloride

Structural Information

Molecular Formula
C16H23N5O2S
SMILES
CN1C2=C(C(=S)N(C1=O)C)N(C=N2)CC(=O)CCN3CCCCC3
InChI
InChI=1S/C16H23N5O2S/c1-18-14-13(15(24)19(2)16(18)23)21(11-17-14)10-12(22)6-9-20-7-4-3-5-8-20/h11H,3-10H2,1-2H3
InChIKey
SWUQLLDNGRCIRM-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(2-oxo-4-piperidin-1-ylbutyl)-6-sulfanylidenepurin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.15726 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.16454 183.3
[M+Na]+ 372.14648 195.9
[M+NH4]+ 367.19108 188.4
[M+K]+ 388.12042 189.6
[M-H]- 348.14998 183.6
[M+Na-2H]- 370.13193 186.3
[M]+ 349.15671 185.4
[M]- 349.15781 185.4
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.