CID 3059084

Brn 5632391

Structural Information

Molecular Formula
C18H13F3N2O2
SMILES
C1C2COC(O2)(C3=NC4=C(N31)C=C(C=C4)C(F)(F)F)C5=CC=CC=C5
InChI
InChI=1S/C18H13F3N2O2/c19-18(20,21)12-6-7-14-15(8-12)23-9-13-10-24-17(25-13,16(23)22-14)11-4-2-1-3-5-11/h1-8,13H,9-10H2
InChIKey
GLGZHRBXYPHOMZ-UHFFFAOYSA-N
Compound name
1-phenyl-7-(trifluoromethyl)-14,15-dioxa-3,10-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2,4(9),5,7-tetraene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.09293 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10021 175.0
[M+Na]+ 369.08215 186.8
[M-H]- 345.08565 178.8
[M+NH4]+ 364.12675 192.1
[M+K]+ 385.05609 182.6
[M+H-H2O]+ 329.09019 165.1
[M+HCOO]- 391.09113 186.9
[M+CH3COO]- 405.10678 185.9
[M+Na-2H]- 367.06760 180.7
[M]+ 346.09238 175.4
[M]- 346.09348 175.4
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

No patent data available for this compound.