CID 6448788

(e)-8-(2-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=C3Cl
InChI
InChI=1S/C19H21ClN4O2/c1-3-11-23-17-16(18(25)24(12-4-2)19(23)26)21-15(22-17)10-9-13-7-5-6-8-14(13)20/h5-10H,3-4,11-12H2,1-2H3,(H,21,22)/b10-9+
InChIKey
LXLBXTUISMUEEF-MDZDMXLPSA-N
Compound name
8-[(E)-2-(2-chlorophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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

No literature data available for this compound.

Patent stripe

patents stripe