CID 6448924

(e)-8-(3,5-bis(trifluoromethyl)styryl)-1,3-diethylxanthine

Structural Information

Molecular Formula
C19H16F6N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)CC)NC(=N2)/C=C/C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C19H16F6N4O2/c1-3-28-15-14(16(30)29(4-2)17(28)31)26-13(27-15)6-5-10-7-11(18(20,21)22)9-12(8-10)19(23,24)25/h5-9H,3-4H2,1-2H3,(H,26,27)/b6-5+
InChIKey
WVTZEERKOZFOBD-AATRIKPKSA-N
Compound name
8-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-1,3-diethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

446.11774 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.12502 204.8
[M+Na]+ 469.10696 218.9
[M-H]- 445.11046 200.5
[M+NH4]+ 464.15156 211.8
[M+K]+ 485.08090 209.2
[M+H-H2O]+ 429.11500 191.0
[M+HCOO]- 491.11594 213.3
[M+CH3COO]- 505.13159 227.9
[M+Na-2H]- 467.09241 203.9
[M]+ 446.11719 202.1
[M]- 446.11829 202.1
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