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

86
Patents

220.09602 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.103296 160.2
[M+Na]+ 243.085238 175.9
[M-H]- 219.088744 163.6
[M+NH4]+ 238.129843 171.6
[M+K]+ 259.059178 168.2
[M+H-H2O]+ 203.093280 152.3
[M+HCOO]- 265.094221 180.3
[M+CH3COO]- 279.109871 172.5
[M+Na-2H]- 241.070686 163.6
[M]+ 220.09547142 165.5
[M]- 220.09656858 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

literature stripe

Patent stripe

patents stripe