CID 135568381

36961-43-0

Structural Information

Molecular Formula

C₁₇H₁₃F₃N₂O₂

SMILES

CN1C(=O)CN=C(C2=C1C=CC(=C2)OC(F)(F)F)C3=CC=CC=C3

InChI

InChI=1S/C17H13F3N2O2/c1-22-14-8-7-12(24-17(18,19)20)9-13(14)16(21-10-15(22)23)11-5-3-2-4-6-11/h2-9H,10H2,1H3

InChIKey

SGQZPMWRIYDQOS-UHFFFAOYSA-N

Compound name

1-methyl-5-phenyl-7-(trifluoromethoxy)-3H-1,4-benzodiazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 334.09293 Da
Monoisotopic Mass: 3.5
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]+	335.100206	169.4
[M+Na]+	357.082148	178.5
[M-H]-	333.085654	172.4
[M+NH4]+	352.126753	181.1
[M+K]+	373.056088	177.8
[M+H-H2O]+	317.090190	158.8
[M+HCOO]-	379.091131	184.1
[M+CH3COO]-	393.106781	210.1
[M+Na-2H]-	355.067596	174.1
[M]+	334.09238142	165.0
[M]-	334.09347858	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe