3-oxo-n-(propan-2-yl)-n-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2h-1,4-benzoxazine-7-carboxamide (C24H23N5O4)

Structural Information

Molecular Formula

SMILES

CC(C)N(CC1=CC=C(C=C1)C(=O)NC2=NC=NC=C2)C(=O)C3=CC4=C(C=C3)NC(=O)CO4

InChI

InChI=1S/C24H23N5O4/c1-15(2)29(24(32)18-7-8-19-20(11-18)33-13-22(30)27-19)12-16-3-5-17(6-4-16)23(31)28-21-9-10-25-14-26-21/h3-11,14-15H,12-13H2,1-2H3,(H,27,30)(H,25,26,28,31)

InChIKey

HUIINGSTUYTZJL-UHFFFAOYSA-N

Compound name

3-oxo-N-propan-2-yl-N-[[4-(pyrimidin-4-ylcarbamoyl)phenyl]methyl]-4H-1,4-benzoxazine-7-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]+	446.182296	206.0
[M+Na]+	468.164238	208.7
[M-H]-	444.167744	212.2
[M+NH4]+	463.208843	208.3
[M+K]+	484.138178	205.4
[M+H-H2O]+	428.172280	193.1
[M+HCOO]-	490.173221	219.2
[M+CH3COO]-	504.188871	237.1
[M+Na-2H]-	466.149686	208.2
[M]+	445.17447142	204.5
[M]-	445.17556858	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.182296

206.0

[M+Na]+

468.164238

208.7

[M-H]-

444.167744

212.2

[M+NH4]+

463.208843

208.3

[M+K]+

484.138178

205.4

[M+H-H2O]+

428.172280

193.1

[M+HCOO]-

490.173221

219.2

[M+CH3COO]-

504.188871

237.1

[M+Na-2H]-

466.149686

208.2

[M]+

445.17447142

204.5

[M]-

445.17556858

204.5

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

3-oxo-n-(propan-2-yl)-n-({4-[(pyrimidin-4-yl)carbamoyl]phenyl}methyl)-3,4-dihydro-2h-1,4-benzoxazine-7-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe