PubChemLite - Cefoxazole (C21H18ClN3O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)COC(=O)C)C(=O)O

InChI

InChI=1S/C21H18ClN3O7S/c1-9-14(15(24-32-9)12-5-3-4-6-13(12)22)18(27)23-16-19(28)25-17(21(29)30)11(7-31-10(2)26)8-33-20(16)25/h3-6,16,20H,7-8H2,1-2H3,(H,23,27)(H,29,30)/t16-,20-/m1/s1

InChIKey

OCLRGULJISNUQS-OXQOHEQNSA-N

Compound name

(6R,7R)-3-(acetyloxymethyl)-7-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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]+	492.06268	205.2
[M+Na]+	514.04462	209.2
[M-H]-	490.04812	212.1
[M+NH4]+	509.08922	204.7
[M+K]+	530.01856	210.1
[M+H-H2O]+	474.05266	191.6
[M+HCOO]-	536.05360	209.6
[M+CH3COO]-	550.06925	238.7
[M+Na-2H]-	512.03007	200.2
[M]+	491.05485	221.3
[M]-	491.05595	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.06268

205.2

[M+Na]+

514.04462

209.2

[M-H]-

490.04812

212.1

[M+NH4]+

509.08922

204.7

[M+K]+

530.01856

210.1

[M+H-H2O]+

474.05266

191.6

[M+HCOO]-

536.05360

209.6

[M+CH3COO]-

550.06925

238.7

[M+Na-2H]-

512.03007

200.2

[M]+

491.05485

221.3

[M]-

491.05595

221.3

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

Cefoxazole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe