CID 6448912

(e)-1,3-diethyl-8-(4-trifluoromethylstyryl)xanthine

Structural Information

Molecular Formula
C18H17F3N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C18H17F3N4O2/c1-3-24-15-14(16(26)25(4-2)17(24)27)22-13(23-15)10-7-11-5-8-12(9-6-11)18(19,20)21/h5-10H,3-4H2,1-2H3,(H,22,23)/b10-7+
InChIKey
QMNCITQNVGVYRB-JXMROGBWSA-N
Compound name
1,3-diethyl-8-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

378.13037 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.13765 189.8
[M+Na]+ 401.11959 203.2
[M-H]- 377.12309 188.8
[M+NH4]+ 396.16419 199.4
[M+K]+ 417.09353 194.2
[M+H-H2O]+ 361.12763 178.0
[M+HCOO]- 423.12857 203.7
[M+CH3COO]- 437.14422 215.9
[M+Na-2H]- 399.10504 190.8
[M]+ 378.12982 190.6
[M]- 378.13092 190.6
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