CID 76103

8-isopropyltheophylline

Structural Information

Molecular Formula
C10H14N4O2
SMILES
CC(C)C1=NC2=C(N1)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C10H14N4O2/c1-5(2)7-11-6-8(12-7)13(3)10(16)14(4)9(6)15/h5H,1-4H3,(H,11,12)
InChIKey
NKNVOKGUNUZJFC-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-propan-2-yl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

18
Patents

222.11168 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.11896 148.3
[M+Na]+ 245.10090 162.1
[M-H]- 221.10440 148.2
[M+NH4]+ 240.14550 164.7
[M+K]+ 261.07484 157.8
[M+H-H2O]+ 205.10894 141.1
[M+HCOO]- 267.10988 167.5
[M+CH3COO]- 281.12553 189.6
[M+Na-2H]- 243.08635 151.9
[M]+ 222.11113 152.6
[M]- 222.11223 152.6
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