CID 97135

8-cyclopropyltheophylline

Structural Information

Molecular Formula
C10H12N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CC3
InChI
InChI=1S/C10H12N4O2/c1-13-8-6(9(15)14(2)10(13)16)11-7(12-8)5-3-4-5/h5H,3-4H2,1-2H3,(H,11,12)
InChIKey
SZMWFUBOZRDQPO-UHFFFAOYSA-N
Compound name
8-cyclopropyl-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

85
Patents

220.09602 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.10330 160.2
[M+Na]+ 243.08524 175.9
[M-H]- 219.08874 163.6
[M+NH4]+ 238.12984 171.6
[M+K]+ 259.05918 168.2
[M+H-H2O]+ 203.09328 152.3
[M+HCOO]- 265.09422 180.3
[M+CH3COO]- 279.10987 172.5
[M+Na-2H]- 241.07069 163.6
[M]+ 220.09547 165.5
[M]- 220.09657 165.5
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.