1770812-37-7 (C19H17Cl2N3O5S)

Structural Information

Molecular Formula

SMILES

C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC(=C(S4)Cl)Cl

InChI

InChI=1S/C19H17Cl2N3O5S/c20-14-7-15(30-17(14)21)18(26)22-8-13-9-24(19(27)29-13)12-3-1-11(2-4-12)23-5-6-28-10-16(23)25/h1-4,7,13H,5-6,8-10H2,(H,22,26)/t13-/m0/s1

InChIKey

CCLKYVZRBJQFLK-ZDUSSCGKSA-N

Compound name

4,5-dichloro-N-[[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-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]+	470.033876	209.1
[M+Na]+	492.015818	216.5
[M-H]-	468.019324	220.6
[M+NH4]+	487.060423	217.0
[M+K]+	507.989758	213.0
[M+H-H2O]+	452.023860	202.4
[M+HCOO]-	514.024801	211.8
[M+CH3COO]-	528.040451	217.3
[M+Na-2H]-	490.001266	202.2
[M]+	469.02605142	213.5
[M]-	469.02714858	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.033876

209.1

[M+Na]+

492.015818

216.5

[M-H]-

468.019324

220.6

[M+NH4]+

487.060423

217.0

[M+K]+

507.989758

213.0

[M+H-H2O]+

452.023860

202.4

[M+HCOO]-

514.024801

211.8

[M+CH3COO]-

528.040451

217.3

[M+Na-2H]-

490.001266

202.2

[M]+

469.02605142

213.5

[M]-

469.02714858

213.5

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

1770812-37-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe