CID 11971379

7-(2-(propylamino)ethyl)theophylline hydrochloride

Structural Information

Molecular Formula
C12H19N5O2
SMILES
CCCNCCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C12H19N5O2/c1-4-5-13-6-7-17-8-14-10-9(17)11(18)16(3)12(19)15(10)2/h8,13H,4-7H2,1-3H3
InChIKey
RHHHVOSKDNDJQG-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-(propylamino)ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.15387 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.16115 161.1
[M+Na]+ 288.14309 173.7
[M-H]- 264.14659 161.9
[M+NH4]+ 283.18769 176.1
[M+K]+ 304.11703 169.3
[M+H-H2O]+ 248.15113 152.5
[M+HCOO]- 310.15207 183.1
[M+CH3COO]- 324.16772 202.0
[M+Na-2H]- 286.12854 165.8
[M]+ 265.15332 167.8
[M]- 265.15442 167.8
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.