Refchem:305897 (C19H17ClFN3O6S)

Structural Information

Molecular Formula

SMILES

CC1(C(N2C(S1)C(C2=O)NC(=O)C3=C(ON=C3C4=C(C=CC=C4Cl)F)CO)C(=O)O)C

InChI

InChI=1S/C19H17ClFN3O6S/c1-19(2)14(18(28)29)24-16(27)13(17(24)31-19)22-15(26)11-9(6-25)30-23-12(11)10-7(20)4-3-5-8(10)21/h3-5,13-14,17,25H,6H2,1-2H3,(H,22,26)(H,28,29)

InChIKey

ZUBWLMQDPXVIGD-UHFFFAOYSA-N

Compound name

6-[[3-(2-chloro-6-fluorophenyl)-5-(hydroxymethyl)-1,2-oxazole-4-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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]+	470.058336	198.8
[M+Na]+	492.040278	205.2
[M-H]-	468.043784	204.5
[M+NH4]+	487.084883	203.1
[M+K]+	508.014218	204.6
[M+H-H2O]+	452.048320	188.3
[M+HCOO]-	514.049261	203.0
[M+CH3COO]-	528.064911	232.2
[M+Na-2H]-	490.025726	193.2
[M]+	469.05051142	213.5
[M]-	469.05160858	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.058336

198.8

[M+Na]+

492.040278

205.2

[M-H]-

468.043784

204.5

[M+NH4]+

487.084883

203.1

[M+K]+

508.014218

204.6

[M+H-H2O]+

452.048320

188.3

[M+HCOO]-

514.049261

203.0

[M+CH3COO]-

528.064911

232.2

[M+Na-2H]-

490.025726

193.2

[M]+

469.05051142

213.5

[M]-

469.05160858

213.5

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

Refchem:305897

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe