CID 3047231

7-(2-guanidinoethyl)theophylline hemisulfate

Structural Information

Molecular Formula
C10H15N7O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN=C(N)N
InChI
InChI=1S/C10H15N7O2/c1-15-7-6(8(18)16(2)10(15)19)17(5-14-7)4-3-13-9(11)12/h5H,3-4H2,1-2H3,(H4,11,12,13)
InChIKey
QBFJLOIXFWSFRT-UHFFFAOYSA-N
Compound name
2-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.12872 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13600 159.3
[M+Na]+ 288.11794 171.5
[M-H]- 264.12144 161.3
[M+NH4]+ 283.16254 173.7
[M+K]+ 304.09188 167.7
[M+H-H2O]+ 248.12598 150.5
[M+HCOO]- 310.12692 183.5
[M+CH3COO]- 324.14257 207.3
[M+Na-2H]- 286.10339 163.7
[M]+ 265.12817 162.4
[M]- 265.12927 162.4
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.