CID 6448908

(e)-8-(3-chlorostyryl)-1,3-diethylxanthine

Structural Information

Molecular Formula
C17H17ClN4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H17ClN4O2/c1-3-21-15-14(16(23)22(4-2)17(21)24)19-13(20-15)9-8-11-6-5-7-12(18)10-11/h5-10H,3-4H2,1-2H3,(H,19,20)/b9-8+
InChIKey
XRHGUKRFVFFMOA-CMDGGOBGSA-N
Compound name
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

344.104 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.111276 180.9
[M+Na]+ 367.093218 194.8
[M-H]- 343.096724 183.3
[M+NH4]+ 362.137823 192.7
[M+K]+ 383.067158 185.7
[M+H-H2O]+ 327.101260 171.5
[M+HCOO]- 389.102201 195.3
[M+CH3COO]- 403.117851 191.7
[M+Na-2H]- 365.078666 182.7
[M]+ 344.10345142 187.0
[M]- 344.10454858 187.0
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