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

78
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 151.7
[M+Na]+ 243.08524 167.4
[M+NH4]+ 238.12984 158.6
[M+K]+ 259.05918 164.8
[M-H]- 219.08874 158.9
[M+Na-2H]- 241.07069 159.1
[M]+ 220.09547 156.9
[M]- 220.09657 156.9
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