PubChemLite - Benzoic acid, 2-chloro-5-[[2-[[(5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)carbonyl]amino]benzoyl]amino]-, 1-methylethyl ester (C23H23ClN2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(SCCO1)C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=C(C=C3)Cl)C(=O)OC(C)C

InChI

InChI=1S/C23H23ClN2O5S/c1-13(2)31-23(29)17-12-15(8-9-18(17)24)25-21(27)16-6-4-5-7-19(16)26-22(28)20-14(3)30-10-11-32-20/h4-9,12-13H,10-11H2,1-3H3,(H,25,27)(H,26,28)

InChIKey

ZMENZPYLYYJUBK-UHFFFAOYSA-N

Compound name

propan-2-yl 2-chloro-5-[[2-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbonyl)amino]benzoyl]amino]benzoate

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]+	475.10890	210.8
[M+Na]+	497.09084	214.2
[M-H]-	473.09434	220.4
[M+NH4]+	492.13544	217.4
[M+K]+	513.06478	211.0
[M+H-H2O]+	457.09888	202.2
[M+HCOO]-	519.09982	219.8
[M+CH3COO]-	533.11547	237.7
[M+Na-2H]-	495.07629	207.7
[M]+	474.10107	215.5
[M]-	474.10217	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.10890

210.8

[M+Na]+

497.09084

214.2

[M-H]-

473.09434

220.4

[M+NH4]+

492.13544

217.4

[M+K]+

513.06478

211.0

[M+H-H2O]+

457.09888

202.2

[M+HCOO]-

519.09982

219.8

[M+CH3COO]-

533.11547

237.7

[M+Na-2H]-

495.07629

207.7

[M]+

474.10107

215.5

[M]-

474.10217

215.5

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

Benzoic acid, 2-chloro-5-[[2-[[(5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)carbonyl]amino]benzoyl]amino]-, 1-methylethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe