CID 3059085

Brn 5632392

Structural Information

Molecular Formula

C₁₈H₁₃F₃N₂O₂

SMILES

C1C2COC(O2)(C3=NC4=C(N31)C=CC(=C4)C(F)(F)F)C5=CC=CC=C5

InChI

InChI=1S/C18H13F3N2O2/c19-18(20,21)12-6-7-15-14(8-12)22-16-17(11-4-2-1-3-5-11)24-10-13(25-17)9-23(15)16/h1-8,13H,9-10H2

InChIKey

ZJYRKVCNSBHAFA-UHFFFAOYSA-N

Compound name

1-phenyl-6-(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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	347.100206	175.0
[M+Na]+	369.082148	186.8
[M-H]-	345.085654	178.8
[M+NH4]+	364.126753	192.1
[M+K]+	385.056088	182.6
[M+H-H2O]+	329.090190	165.1
[M+HCOO]-	391.091131	186.9
[M+CH3COO]-	405.106781	185.9
[M+Na-2H]-	367.067596	180.7
[M]+	346.09238142	175.4
[M]-	346.09347858	175.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.