PubChemLite - 1-(4-(trifluoromethyl)-2-(pyrrolidin-1-yl)benzyl)-3-(3,4-dihydro-3-oxo-2h-benzo[b][1,4]oxazin-8-yl)urea (C21H21F3N4O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=C(C=CC(=C2)C(F)(F)F)CNC(=O)NC3=CC=CC4=C3OCC(=O)N4

InChI

InChI=1S/C21H21F3N4O3/c22-21(23,24)14-7-6-13(17(10-14)28-8-1-2-9-28)11-25-20(30)27-16-5-3-4-15-19(16)31-12-18(29)26-15/h3-7,10H,1-2,8-9,11-12H2,(H,26,29)(H2,25,27,30)

InChIKey

ABNCWKBVNWSWPZ-UHFFFAOYSA-N

Compound name

1-(3-oxo-4H-1,4-benzoxazin-8-yl)-3-[[2-pyrrolidin-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]+	435.16388	199.3
[M+Na]+	457.14582	203.6
[M-H]-	433.14932	202.0
[M+NH4]+	452.19042	205.7
[M+K]+	473.11976	198.0
[M+H-H2O]+	417.15386	186.9
[M+HCOO]-	479.15480	209.5
[M+CH3COO]-	493.17045	228.3
[M+Na-2H]-	455.13127	199.5
[M]+	434.15605	190.8
[M]-	434.15715	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.16388

199.3

[M+Na]+

457.14582

203.6

[M-H]-

433.14932

202.0

[M+NH4]+

452.19042

205.7

[M+K]+

473.11976

198.0

[M+H-H2O]+

417.15386

186.9

[M+HCOO]-

479.15480

209.5

[M+CH3COO]-

493.17045

228.3

[M+Na-2H]-

455.13127

199.5

[M]+

434.15605

190.8

[M]-

434.15715

190.8

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-(pyrrolidin-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

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