PubChemLite - Schembl13917380 (C19H22FN3O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)CNC(=O)C2=C(C(=O)N3CCCOC(C3=N2)(C)C)O)F

InChI

InChI=1S/C19H22FN3O4/c1-11-9-12(5-6-13(11)20)10-21-16(25)14-15(24)17(26)23-7-4-8-27-19(2,3)18(23)22-14/h5-6,9,24H,4,7-8,10H2,1-3H3,(H,21,25)

InChIKey

UXTARLMWEIQJQJ-UHFFFAOYSA-N

Compound name

N-[(4-fluoro-3-methylphenyl)methyl]-3-hydroxy-10,10-dimethyl-4-oxo-7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-2-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]+	376.16670	186.3
[M+Na]+	398.14864	194.2
[M-H]-	374.15214	191.3
[M+NH4]+	393.19324	196.3
[M+K]+	414.12258	195.7
[M+H-H2O]+	358.15668	176.4
[M+HCOO]-	420.15762	200.5
[M+CH3COO]-	434.17327	219.8
[M+Na-2H]-	396.13409	188.6
[M]+	375.15887	184.5
[M]-	375.15997	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.16670

186.3

[M+Na]+

398.14864

194.2

[M-H]-

374.15214

191.3

[M+NH4]+

393.19324

196.3

[M+K]+

414.12258

195.7

[M+H-H2O]+

358.15668

176.4

[M+HCOO]-

420.15762

200.5

[M+CH3COO]-

434.17327

219.8

[M+Na-2H]-

396.13409

188.6

[M]+

375.15887

184.5

[M]-

375.15997

184.5

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

Schembl13917380

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe