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

9
Patents

344.104 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.11128 180.9
[M+Na]+ 367.09322 194.8
[M-H]- 343.09672 183.3
[M+NH4]+ 362.13782 192.7
[M+K]+ 383.06716 185.7
[M+H-H2O]+ 327.10126 171.5
[M+HCOO]- 389.10220 195.3
[M+CH3COO]- 403.11785 191.7
[M+Na-2H]- 365.07867 182.7
[M]+ 344.10345 187.0
[M]- 344.10455 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