PubChemLite - 1160169-98-1 (C19H18ClN3O7S)

Structural Information

Molecular Formula

SMILES

C1[C@@H](OC(=O)N1C2=CC=C(C=C2)N(CCO)C(=O)C(=O)O)CNC(=O)C3=CC=C(S3)Cl

InChI

InChI=1S/C19H18ClN3O7S/c20-15-6-5-14(31-15)16(25)21-9-13-10-23(19(29)30-13)12-3-1-11(2-4-12)22(7-8-24)17(26)18(27)28/h1-6,13,24H,7-10H2,(H,21,25)(H,27,28)/t13-/m0/s1

InChIKey

ACZBOAUOQTVZSF-ZDUSSCGKSA-N

Compound name

2-[4-[(5S)-5-[[(5-chlorothiophene-2-carbonyl)amino]methyl]-2-oxo-1,3-oxazolidin-3-yl]-N-(2-hydroxyethyl)anilino]-2-oxoacetic 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]+	468.06268	206.0
[M+Na]+	490.04462	210.0
[M-H]-	466.04812	214.7
[M+NH4]+	485.08922	214.6
[M+K]+	506.01856	208.1
[M+H-H2O]+	450.05266	199.9
[M+HCOO]-	512.05360	215.9
[M+CH3COO]-	526.06925	230.0
[M+Na-2H]-	488.03007	200.6
[M]+	467.05485	211.9
[M]-	467.05595	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.06268

206.0

[M+Na]+

490.04462

210.0

[M-H]-

466.04812

214.7

[M+NH4]+

485.08922

214.6

[M+K]+

506.01856

208.1

[M+H-H2O]+

450.05266

199.9

[M+HCOO]-

512.05360

215.9

[M+CH3COO]-

526.06925

230.0

[M+Na-2H]-

488.03007

200.6

[M]+

467.05485

211.9

[M]-

467.05595

211.9

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

1160169-98-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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