CID 3069879

Theophylline, 7-(3-guanidinopropyl)-, hemisulfate (salt)

Structural Information

Molecular Formula
C11H17N7O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN=C(N)N
InChI
InChI=1S/C11H17N7O2/c1-16-8-7(9(19)17(2)11(16)20)18(6-15-8)5-3-4-14-10(12)13/h6H,3-5H2,1-2H3,(H4,12,13,14)
InChIKey
JKZMGPLZHCCIPG-UHFFFAOYSA-N
Compound name
2-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.14438 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15166 163.7
[M+Na]+ 302.13360 175.4
[M-H]- 278.13710 165.5
[M+NH4]+ 297.17820 177.5
[M+K]+ 318.10754 171.4
[M+H-H2O]+ 262.14164 154.7
[M+HCOO]- 324.14258 187.6
[M+CH3COO]- 338.15823 210.3
[M+Na-2H]- 300.11905 167.6
[M]+ 279.14383 167.1
[M]- 279.14493 167.1
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.