CID 16727596

[methoxy(methyl)[?]yl] 4-fluorobenzoate

Structural Information

Molecular Formula
C20H15FN2O3
SMILES
CN1C=CC2=NC=CC3=CC(=C(C1=C32)OC(=O)C4=CC=C(C=C4)F)OC
InChI
InChI=1S/C20H15FN2O3/c1-23-10-8-15-17-13(7-9-22-15)11-16(25-2)19(18(17)23)26-20(24)12-3-5-14(21)6-4-12/h3-11H,1-2H3
InChIKey
UYQFCOXFUHFOJG-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-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.10666 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11394 183.3
[M+Na]+ 373.09588 192.9
[M-H]- 349.09938 187.4
[M+NH4]+ 368.14048 195.7
[M+K]+ 389.06982 187.5
[M+H-H2O]+ 333.10392 171.6
[M+HCOO]- 395.10486 199.2
[M+CH3COO]- 409.12051 193.3
[M+Na-2H]- 371.08133 188.1
[M]+ 350.10611 186.7
[M]- 350.10721 186.7
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.