CID 6448755

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

Structural Information

Molecular Formula
C19H21ClN4O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC(=CC=C3)Cl
InChI
InChI=1S/C19H21ClN4O2/c1-3-10-23-17-16(18(25)24(11-4-2)19(23)26)21-15(22-17)9-8-13-6-5-7-14(20)12-13/h5-9,12H,3-4,10-11H2,1-2H3,(H,21,22)/b9-8+
InChIKey
NLKAWGYDEDANHI-CMDGGOBGSA-N
Compound name
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

372.1353 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.14258 189.8
[M+Na]+ 395.12452 202.7
[M-H]- 371.12802 191.8
[M+NH4]+ 390.16912 200.5
[M+K]+ 411.09846 193.2
[M+H-H2O]+ 355.13256 179.9
[M+HCOO]- 417.13350 203.4
[M+CH3COO]- 431.14915 214.6
[M+Na-2H]- 393.10997 190.6
[M]+ 372.13475 196.5
[M]- 372.13585 196.5
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