CID 6448925

(e)-8-(3,5-bis(trifluoromethyl)styryl)-1,3-diethyl-7-methylxanthine

Structural Information

Molecular Formula
C20H18F6N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C
InChI
InChI=1S/C20H18F6N4O2/c1-4-29-16-15(17(31)30(5-2)18(29)32)28(3)14(27-16)7-6-11-8-12(19(21,22)23)10-13(9-11)20(24,25)26/h6-10H,4-5H2,1-3H3/b7-6+
InChIKey
ZHJWWFOSGRVDSN-VOTSOKGWSA-N
Compound name
8-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,3-diethyl-7-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

460.1334 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.14068 209.7
[M+Na]+ 483.12262 224.6
[M-H]- 459.12612 206.9
[M+NH4]+ 478.16722 217.0
[M+K]+ 499.09656 215.4
[M+H-H2O]+ 443.13066 195.6
[M+HCOO]- 505.13160 219.2
[M+CH3COO]- 519.14725 234.3
[M+Na-2H]- 481.10807 207.9
[M]+ 460.13285 209.4
[M]- 460.13395 209.4
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