PubChemLite - Chembl381660 (C21H26N2O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(SC2=C1CCC(C2)(C)C)NC(=O)NS(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C21H26N2O5S2/c1-5-28-19(24)17-15-10-11-21(3,4)12-16(15)29-18(17)22-20(25)23-30(26,27)14-8-6-13(2)7-9-14/h6-9H,5,10-12H2,1-4H3,(H2,22,23,25)

InChIKey

GXZDJVXLCLROKM-UHFFFAOYSA-N

Compound name

ethyl 6,6-dimethyl-2-[(4-methylphenyl)sulfonylcarbamoylamino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

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]+	451.13561	202.9
[M+Na]+	473.11755	207.7
[M-H]-	449.12105	208.7
[M+NH4]+	468.16215	216.3
[M+K]+	489.09149	203.4
[M+H-H2O]+	433.12559	197.3
[M+HCOO]-	495.12653	211.7
[M+CH3COO]-	509.14218	230.7
[M+Na-2H]-	471.10300	204.3
[M]+	450.12778	207.7
[M]-	450.12888	207.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.13561

202.9

[M+Na]+

473.11755

207.7

[M-H]-

449.12105

208.7

[M+NH4]+

468.16215

216.3

[M+K]+

489.09149

203.4

[M+H-H2O]+

433.12559

197.3

[M+HCOO]-

495.12653

211.7

[M+CH3COO]-

509.14218

230.7

[M+Na-2H]-

471.10300

204.3

[M]+

450.12778

207.7

[M]-

450.12888

207.7

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

Chembl381660

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe