PubChemLite - 82571-70-8 (C23H25ClN2O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CN(C(=O)C1=CC=C(C=C1)Cl)SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C

InChI

InChI=1S/C23H25ClN2O6S/c1-5-30-19(27)14-26(21(28)15-9-11-17(24)12-10-15)33-25(4)22(29)31-18-8-6-7-16-13-23(2,3)32-20(16)18/h6-12H,5,13-14H2,1-4H3

InChIKey

RAOBDLSFPLXATH-UHFFFAOYSA-N

Compound name

ethyl 2-[(4-chlorobenzoyl)-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxycarbonyl-methylamino]sulfanylamino]acetate

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]+	493.11946	215.3
[M+Na]+	515.10140	220.1
[M-H]-	491.10490	225.8
[M+NH4]+	510.14600	227.7
[M+K]+	531.07534	220.0
[M+H-H2O]+	475.10944	209.1
[M+HCOO]-	537.11038	227.1
[M+CH3COO]-	551.12603	243.4
[M+Na-2H]-	513.08685	214.0
[M]+	492.11163	228.1
[M]-	492.11273	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.11946

215.3

[M+Na]+

515.10140

220.1

[M-H]-

491.10490

225.8

[M+NH4]+

510.14600

227.7

[M+K]+

531.07534

220.0

[M+H-H2O]+

475.10944

209.1

[M+HCOO]-

537.11038

227.1

[M+CH3COO]-

551.12603

243.4

[M+Na-2H]-

513.08685

214.0

[M]+

492.11163

228.1

[M]-

492.11273

228.1

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

82571-70-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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