PubChemLite - Thiophenicol glycine sulfate (C14H18Cl2N2O6S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](COC(=O)CN)NC(=O)C(Cl)Cl)O

InChI

InChI=1S/C14H18Cl2N2O6S/c1-25(22,23)9-4-2-8(3-5-9)12(20)10(7-24-11(19)6-17)18-14(21)13(15)16/h2-5,10,12-13,20H,6-7,17H2,1H3,(H,18,21)/t10-,12-/m1/s1

InChIKey

AMGKHLVPQHMHGQ-ZYHUDNBSSA-N

Compound name

[(2R,3R)-2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-methylsulfonylphenyl)propyl] 2-aminoacetate

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]+	413.03356	182.1
[M+Na]+	435.01550	185.9
[M-H]-	411.01900	183.4
[M+NH4]+	430.06010	192.4
[M+K]+	450.98944	182.2
[M+H-H2O]+	395.02354	178.0
[M+HCOO]-	457.02448	186.2
[M+CH3COO]-	471.04013	219.0
[M+Na-2H]-	433.00095	179.8
[M]+	412.02573	187.5
[M]-	412.02683	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.03356

182.1

[M+Na]+

435.01550

185.9

[M-H]-

411.01900

183.4

[M+NH4]+

430.06010

192.4

[M+K]+

450.98944

182.2

[M+H-H2O]+

395.02354

178.0

[M+HCOO]-

457.02448

186.2

[M+CH3COO]-

471.04013

219.0

[M+Na-2H]-

433.00095

179.8

[M]+

412.02573

187.5

[M]-

412.02683

187.5

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

Thiophenicol glycine sulfate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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