CID 76104

8-propyltheophylline

Structural Information

Molecular Formula
C10H14N4O2
SMILES
CCCC1=NC2=C(N1)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C10H14N4O2/c1-4-5-6-11-7-8(12-6)13(2)10(16)14(3)9(7)15/h4-5H2,1-3H3,(H,11,12)
InChIKey
LMQXNURVVYWBSR-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-propyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

111
Patents

222.11168 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.118956 148.6
[M+Na]+ 245.100898 162.7
[M-H]- 221.104404 148.3
[M+NH4]+ 240.145503 165.0
[M+K]+ 261.074838 157.9
[M+H-H2O]+ 205.108940 141.1
[M+HCOO]- 267.109881 168.7
[M+CH3COO]- 281.125531 188.6
[M+Na-2H]- 243.086346 153.3
[M]+ 222.11113142 153.4
[M]- 222.11222858 153.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe