CID 6448928

(e)-1,3-diethyl-8-(3-nitrostyryl)xanthine

Structural Information

Molecular Formula
C17H17N5O4
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H17N5O4/c1-3-20-15-14(16(23)21(4-2)17(20)24)18-13(19-15)9-8-11-6-5-7-12(10-11)22(25)26/h5-10H,3-4H2,1-2H3,(H,18,19)/b9-8+
InChIKey
YTPVZGZXIQZGGU-CMDGGOBGSA-N
Compound name
1,3-diethyl-8-[(E)-2-(3-nitrophenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

355.12805 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.13533 180.8
[M+Na]+ 378.11727 196.0
[M+NH4]+ 373.16187 184.8
[M+K]+ 394.09121 194.2
[M-H]- 354.12077 182.5
[M+Na-2H]- 376.10272 185.6
[M]+ 355.12750 183.0
[M]- 355.12860 183.0
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