PubChemLite - Chembl4128890 (C18H20FN3O6S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)S(=O)(=O)C)C

InChI

InChI=1S/C18H20FN3O6S/c1-18(2)17-21-13(14(23)16(25)22(17)6-7-28-18)15(24)20-9-10-4-5-11(19)8-12(10)29(3,26)27/h4-5,8,23H,6-7,9H2,1-3H3,(H,20,24)

InChIKey

YHWFNVSJZVKCNP-UHFFFAOYSA-N

Compound name

N-[(4-fluoro-2-methylsulfonylphenyl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-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]+	426.11296	194.2
[M+Na]+	448.09490	203.3
[M-H]-	424.09840	197.6
[M+NH4]+	443.13950	202.7
[M+K]+	464.06884	200.1
[M+H-H2O]+	408.10294	185.4
[M+HCOO]-	470.10388	203.1
[M+CH3COO]-	484.11953	225.1
[M+Na-2H]-	446.08035	197.9
[M]+	425.10513	198.3
[M]-	425.10623	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.11296

194.2

[M+Na]+

448.09490

203.3

[M-H]-

424.09840

197.6

[M+NH4]+

443.13950

202.7

[M+K]+

464.06884

200.1

[M+H-H2O]+

408.10294

185.4

[M+HCOO]-

470.10388

203.1

[M+CH3COO]-

484.11953

225.1

[M+Na-2H]-

446.08035

197.9

[M]+

425.10513

198.3

[M]-

425.10623

198.3

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

Chembl4128890

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe