PubChemLite - 82560-51-8 (C23H27ClN2O5S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CN(CC1=CC=C(C=C1)Cl)SN(C)C(=O)OC2=CC=CC3=C2OC(C3)(C)C

InChI

InChI=1S/C23H27ClN2O5S/c1-5-29-20(27)15-26(14-16-9-11-18(24)12-10-16)32-25(4)22(28)30-19-8-6-7-17-13-23(2,3)31-21(17)19/h6-12H,5,13-15H2,1-4H3

InChIKey

QOWGWZFDTPSBMV-UHFFFAOYSA-N

Compound name

ethyl 2-[(4-chlorophenyl)methyl-[(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]+	479.14021	214.0
[M+Na]+	501.12215	219.2
[M-H]-	477.12565	224.4
[M+NH4]+	496.16675	227.2
[M+K]+	517.09609	218.2
[M+H-H2O]+	461.13019	207.4
[M+HCOO]-	523.13113	226.4
[M+CH3COO]-	537.14678	241.6
[M+Na-2H]-	499.10760	213.1
[M]+	478.13238	226.6
[M]-	478.13348	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.14021

214.0

[M+Na]+

501.12215

219.2

[M-H]-

477.12565

224.4

[M+NH4]+

496.16675

227.2

[M+K]+

517.09609

218.2

[M+H-H2O]+

461.13019

207.4

[M+HCOO]-

523.13113

226.4

[M+CH3COO]-

537.14678

241.6

[M+Na-2H]-

499.10760

213.1

[M]+

478.13238

226.6

[M]-

478.13348

226.6

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

82560-51-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe