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 182.9
[M+Na]+ 378.11727 193.5
[M-H]- 354.12077 185.9
[M+NH4]+ 373.16187 192.1
[M+K]+ 394.09121 182.3
[M+H-H2O]+ 338.12531 177.4
[M+HCOO]- 400.12625 202.8
[M+CH3COO]- 414.14190 206.4
[M+Na-2H]- 376.10272 188.3
[M]+ 355.12750 185.1
[M]- 355.12860 185.1
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