PubChemLite - 2-methoxy-n-[(3s)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-4-(trifluoromethyl)benzamide (C24H18F3N3O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C(F)(F)F)C(=O)N[C@@H]2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4

InChI

InChI=1S/C24H18F3N3O3/c1-33-19-13-15(24(25,26)27)11-12-17(19)22(31)30-21-23(32)28-18-10-6-5-9-16(18)20(29-21)14-7-3-2-4-8-14/h2-13,21H,1H3,(H,28,32)(H,30,31)/t21-/m1/s1

InChIKey

OTGAXHWOCGGRDF-OAQYLSRUSA-N

Compound name

2-methoxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-4-(trifluoromethyl)benzamide

Related CIDs

2D Structure

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]+	454.13732	204.5
[M+Na]+	476.11926	211.3
[M-H]-	452.12276	208.9
[M+NH4]+	471.16386	210.1
[M+K]+	492.09320	209.8
[M+H-H2O]+	436.12730	192.2
[M+HCOO]-	498.12824	216.9
[M+CH3COO]-	512.14389	211.2
[M+Na-2H]-	474.10471	206.5
[M]+	453.12949	198.2
[M]-	453.13059	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.13732

204.5

[M+Na]+

476.11926

211.3

[M-H]-

452.12276

208.9

[M+NH4]+

471.16386

210.1

[M+K]+

492.09320

209.8

[M+H-H2O]+

436.12730

192.2

[M+HCOO]-

498.12824

216.9

[M+CH3COO]-

512.14389

211.2

[M+Na-2H]-

474.10471

206.5

[M]+

453.12949

198.2

[M]-

453.13059

198.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-methoxy-n-[(3s)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-4-(trifluoromethyl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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