CID 5368233

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

Structural Information

Molecular Formula
C19H21N5O4
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)/C=C/C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H21N5O4/c1-3-10-22-17-16(18(25)23(11-4-2)19(22)26)20-15(21-17)9-8-13-6-5-7-14(12-13)24(27)28/h5-9,12H,3-4,10-11H2,1-2H3,(H,20,21)/b9-8+
InChIKey
OQURVXLRSYSXCY-CMDGGOBGSA-N
Compound name
8-[(E)-2-(3-nitrophenyl)ethenyl]-1,3-dipropyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

383.15936 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.16664 189.6
[M+Na]+ 406.14858 204.4
[M+NH4]+ 401.19318 193.4
[M+K]+ 422.12252 202.1
[M-H]- 382.15208 191.2
[M+Na-2H]- 404.13403 193.9
[M]+ 383.15881 191.8
[M]- 383.15991 191.8
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