CID 6448904

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

Structural Information

Molecular Formula
C17H17FN4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=CC=C3)F
InChI
InChI=1S/C17H17FN4O2/c1-3-21-15-14(16(23)22(4-2)17(21)24)19-13(20-15)9-8-11-6-5-7-12(18)10-11/h5-10H,3-4H2,1-2H3,(H,19,20)/b9-8+
InChIKey
XZUBFHMAJUWVAR-CMDGGOBGSA-N
Compound name
1,3-diethyl-8-[(E)-2-(3-fluorophenyl)ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

328.13354 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14082 177.6
[M+Na]+ 351.12276 191.0
[M-H]- 327.12626 179.0
[M+NH4]+ 346.16736 189.3
[M+K]+ 367.09670 182.7
[M+H-H2O]+ 311.13080 167.2
[M+HCOO]- 373.13174 195.7
[M+CH3COO]- 387.14739 207.9
[M+Na-2H]- 349.10821 179.4
[M]+ 328.13299 180.8
[M]- 328.13409 180.8
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