CID 101446

7-allyltheophylline

Structural Information

Molecular Formula
C10H12N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC=C
InChI
InChI=1S/C10H12N4O2/c1-4-5-14-6-11-8-7(14)9(15)13(3)10(16)12(8)2/h4,6H,1,5H2,2-3H3
InChIKey
ZGIBYCLLIMGXEZ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

45
Patents

220.09602 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.10330 146.3
[M+Na]+ 243.08524 161.1
[M-H]- 219.08874 147.4
[M+NH4]+ 238.12984 163.4
[M+K]+ 259.05918 156.6
[M+H-H2O]+ 203.09328 138.7
[M+HCOO]- 265.09422 168.1
[M+CH3COO]- 279.10987 190.3
[M+Na-2H]- 241.07069 151.5
[M]+ 220.09547 152.3
[M]- 220.09657 152.3
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