CID 1882

7-(2-chloroethyl)theophylline

Structural Information

Molecular Formula
C9H11ClN4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCl
InChI
InChI=1S/C9H11ClN4O2/c1-12-7-6(8(15)13(2)9(12)16)14(4-3-10)5-11-7/h5H,3-4H2,1-2H3
InChIKey
QCIARNIKNKKHFH-UHFFFAOYSA-N
Compound name
7-(2-chloroethyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

212
Patents

242.05705 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.06433 148.7
[M+Na]+ 265.04627 164.1
[M-H]- 241.04977 149.5
[M+NH4]+ 260.09087 165.7
[M+K]+ 281.02021 158.9
[M+H-H2O]+ 225.05431 141.2
[M+HCOO]- 287.05525 165.8
[M+CH3COO]- 301.07090 191.9
[M+Na-2H]- 263.03172 153.8
[M]+ 242.05650 156.5
[M]- 242.05760 156.5
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