PubChemLite - 3-[2-(trifluoromethyl)-2'-fluoro-4'-bromobenzhydryloxy]-n-(tert-butyl)azetidine-1-carboxamide (C22H23BrF4N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)N1CC(C1)OC(C2=C(C=C(C=C2)Br)F)C3=CC=CC=C3C(F)(F)F

InChI

InChI=1S/C22H23BrF4N2O2/c1-21(2,3)28-20(30)29-11-14(12-29)31-19(16-9-8-13(23)10-18(16)24)15-6-4-5-7-17(15)22(25,26)27/h4-10,14,19H,11-12H2,1-3H3,(H,28,30)

InChIKey

PTVKXSFBTUPKHX-UHFFFAOYSA-N

Compound name

3-[(4-bromo-2-fluorophenyl)-[2-(trifluoromethyl)phenyl]methoxy]-N-tert-butylazetidine-1-carboxamide

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]+	503.09518	213.9
[M+Na]+	525.07712	220.9
[M-H]-	501.08062	218.6
[M+NH4]+	520.12172	217.2
[M+K]+	541.05106	211.3
[M+H-H2O]+	485.08516	202.2
[M+HCOO]-	547.08610	222.4
[M+CH3COO]-	561.10175	238.3
[M+Na-2H]-	523.06257	212.1
[M]+	502.08735	234.8
[M]-	502.08845	234.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.09518

213.9

[M+Na]+

525.07712

220.9

[M-H]-

501.08062

218.6

[M+NH4]+

520.12172

217.2

[M+K]+

541.05106

211.3

[M+H-H2O]+

485.08516

202.2

[M+HCOO]-

547.08610

222.4

[M+CH3COO]-

561.10175

238.3

[M+Na-2H]-

523.06257

212.1

[M]+

502.08735

234.8

[M]-

502.08845

234.8

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

3-[2-(trifluoromethyl)-2'-fluoro-4'-bromobenzhydryloxy]-n-(tert-butyl)azetidine-1-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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