CID 6448890

(e)-8-(2-chloro-3,4-dimethoxystyryl)theophylline

Structural Information

Molecular Formula
C17H17ClN4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)/C=C/C3=C(C(=C(C=C3)OC)OC)Cl
InChI
InChI=1S/C17H17ClN4O4/c1-21-15-13(16(23)22(2)17(21)24)19-11(20-15)8-6-9-5-7-10(25-3)14(26-4)12(9)18/h5-8H,1-4H3,(H,19,20)/b8-6+
InChIKey
NRTDUBYEUVUYIX-SOFGYWHQSA-N
Compound name
8-[(E)-2-(2-chloro-3,4-dimethoxyphenyl)ethenyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

376.09384 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.10112 186.4
[M+Na]+ 399.08306 201.4
[M-H]- 375.08656 189.7
[M+NH4]+ 394.12766 197.3
[M+K]+ 415.05700 193.9
[M+H-H2O]+ 359.09110 177.4
[M+HCOO]- 421.09204 201.0
[M+CH3COO]- 435.10769 215.8
[M+Na-2H]- 397.06851 187.1
[M]+ 376.09329 196.1
[M]- 376.09439 196.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe