CID 16727601

[methoxy(methyl)[?]yl] 4-(trifluoromethoxy)benzoate

Structural Information

Molecular Formula
C21H15F3N2O4
SMILES
CN1C=CC2=NC=CC3=CC(=C(C1=C32)OC(=O)C4=CC=C(C=C4)OC(F)(F)F)OC
InChI
InChI=1S/C21H15F3N2O4/c1-26-10-8-15-17-13(7-9-25-15)11-16(28-2)19(18(17)26)29-20(27)12-3-5-14(6-4-12)30-21(22,23)24/h3-11H,1-2H3
InChIKey
PLBSWWSKCFSIQH-UHFFFAOYSA-N
Compound name
(11-methoxy-2-methyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-12-yl) 4-(trifluoromethoxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.0984 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.10568 199.5
[M+Na]+ 439.08762 208.8
[M-H]- 415.09112 200.9
[M+NH4]+ 434.13222 209.0
[M+K]+ 455.06156 203.7
[M+H-H2O]+ 399.09566 186.0
[M+HCOO]- 461.09660 211.3
[M+CH3COO]- 475.11225 226.6
[M+Na-2H]- 437.07307 203.5
[M]+ 416.09785 201.9
[M]- 416.09895 201.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.