PubChemLite - 1-(4-(trifluoromethyl)-2-(piperidin-1-yl)benzyl)-3-(3,4-dihydro-3-oxo-2h-benzo[b][1,4]oxazin-8-yl)urea (C22H23F3N4O3)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C2=C(C=CC(=C2)C(F)(F)F)CNC(=O)NC3=CC=CC4=C3OCC(=O)N4

InChI

InChI=1S/C22H23F3N4O3/c23-22(24,25)15-8-7-14(18(11-15)29-9-2-1-3-10-29)12-26-21(31)28-17-6-4-5-16-20(17)32-13-19(30)27-16/h4-8,11H,1-3,9-10,12-13H2,(H,27,30)(H2,26,28,31)

InChIKey

FSBAINYERQVPNQ-UHFFFAOYSA-N

Compound name

1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-piperidin-1-yl-4-(trifluoromethyl)phenyl]methyl]urea

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]+	449.17948	205.4
[M+Na]+	471.16142	208.4
[M-H]-	447.16492	207.0
[M+NH4]+	466.20602	209.0
[M+K]+	487.13536	202.6
[M+H-H2O]+	431.16946	191.5
[M+HCOO]-	493.17040	212.8
[M+CH3COO]-	507.18605	232.1
[M+Na-2H]-	469.14687	206.6
[M]+	448.17165	194.8
[M]-	448.17275	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.17948

205.4

[M+Na]+

471.16142

208.4

[M-H]-

447.16492

207.0

[M+NH4]+

466.20602

209.0

[M+K]+

487.13536

202.6

[M+H-H2O]+

431.16946

191.5

[M+HCOO]-

493.17040

212.8

[M+CH3COO]-

507.18605

232.1

[M+Na-2H]-

469.14687

206.6

[M]+

448.17165

194.8

[M]-

448.17275

194.8

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

1-(4-(trifluoromethyl)-2-(piperidin-1-yl)benzyl)-3-(3,4-dihydro-3-oxo-2h-benzo[b][1,4]oxazin-8-yl)urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe