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 192.0
[M+Na]+ 406.14858 201.7
[M-H]- 382.15208 194.7
[M+NH4]+ 401.19318 200.0
[M+K]+ 422.12252 190.1
[M+H-H2O]+ 366.15662 186.1
[M+HCOO]- 428.15756 211.2
[M+CH3COO]- 442.17321 212.2
[M+Na-2H]- 404.13403 196.4
[M]+ 383.15881 194.8
[M]- 383.15991 194.8
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