PubChemLite - Schembl5015414 (C19H22FN3O6S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCCO1)O)C(=O)NCC3=C(C=C(C=C3)F)S(=O)(=O)C)C

InChI

InChI=1S/C19H22FN3O6S/c1-19(2)18-22-14(15(24)17(26)23(18)7-4-8-29-19)16(25)21-10-11-5-6-12(20)9-13(11)30(3,27)28/h5-6,9,24H,4,7-8,10H2,1-3H3,(H,21,25)

InChIKey

SWJLBSLYBNLIDR-UHFFFAOYSA-N

Compound name

N-[(4-fluoro-2-methylsulfonylphenyl)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]+	440.12862	197.7
[M+Na]+	462.11056	204.5
[M-H]-	438.11406	202.2
[M+NH4]+	457.15516	205.1
[M+K]+	478.08450	207.1
[M+H-H2O]+	422.11860	188.6
[M+HCOO]-	484.11954	206.2
[M+CH3COO]-	498.13519	226.8
[M+Na-2H]-	460.09601	200.1
[M]+	439.12079	198.6
[M]-	439.12189	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.12862

197.7

[M+Na]+

462.11056

204.5

[M-H]-

438.11406

202.2

[M+NH4]+

457.15516

205.1

[M+K]+

478.08450

207.1

[M+H-H2O]+

422.11860

188.6

[M+HCOO]-

484.11954

206.2

[M+CH3COO]-

498.13519

226.8

[M+Na-2H]-

460.09601

200.1

[M]+

439.12079

198.6

[M]-

439.12189

198.6

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

Schembl5015414

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe