CID 6448914

(e)-1,3-diethyl-8-(alpha-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/c1-3-21-15-13(16(23)22(4-2)17(21)24)19-14(20-15)12(18)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3,(H,19,20)/b12-10-
InChIKey
XNKZJPHRMWSVHC-BENRWUELSA-N
Compound name
1,3-diethyl-8-[(Z)-1-fluoro-2-phenylethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

328.13354 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14082 176.8
[M+Na]+ 351.12276 189.0
[M-H]- 327.12626 178.0
[M+NH4]+ 346.16736 188.1
[M+K]+ 367.09670 181.2
[M+H-H2O]+ 311.13080 166.3
[M+HCOO]- 373.13174 194.0
[M+CH3COO]- 387.14739 207.5
[M+Na-2H]- 349.10821 178.4
[M]+ 328.13299 179.0
[M]- 328.13409 179.0
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