CID 16727598

[methoxy(methyl)[?]yl] 2,5-difluorobenzoate

Structural Information

Molecular Formula
C20H14F2N2O3
SMILES
CN1C=CC2=NC=CC3=CC(=C(C1=C32)OC(=O)C4=C(C=CC(=C4)F)F)OC
InChI
InChI=1S/C20H14F2N2O3/c1-24-8-6-15-17-11(5-7-23-15)9-16(26-2)19(18(17)24)27-20(25)13-10-12(21)3-4-14(13)22/h3-10H,1-2H3
InChIKey
NTVXXZBLDLBTIP-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) 2,5-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.09726 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10454 187.4
[M+Na]+ 391.08648 197.9
[M-H]- 367.08998 190.5
[M+NH4]+ 386.13108 199.3
[M+K]+ 407.06042 192.1
[M+H-H2O]+ 351.09452 174.9
[M+HCOO]- 413.09546 202.2
[M+CH3COO]- 427.11111 197.1
[M+Na-2H]- 389.07193 190.8
[M]+ 368.09671 190.2
[M]- 368.09781 190.2
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.