PubChemLite - Schembl2839561 (C23H25FN2O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)S(=O)(=O)N4CCSCC4

InChI

InChI=1S/C23H25FN2O5S2/c1-14(2)30-19-12-17-18(13-20(19)33(28,29)26-8-10-32-11-9-26)31-22(21(17)23(27)25-3)15-4-6-16(24)7-5-15/h4-7,12-14H,8-11H2,1-3H3,(H,25,27)

InChIKey

YEBSVTWOLYSBPJ-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-5-propan-2-yloxy-6-thiomorpholin-4-ylsulfonyl-1-benzofuran-3-carboxamide

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]+	493.12618	212.2
[M+Na]+	515.10812	218.8
[M-H]-	491.11162	220.3
[M+NH4]+	510.15272	219.8
[M+K]+	531.08206	214.5
[M+H-H2O]+	475.11616	204.2
[M+HCOO]-	537.11710	218.5
[M+CH3COO]-	551.13275	236.8
[M+Na-2H]-	513.09357	211.3
[M]+	492.11835	216.8
[M]-	492.11945	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.12618

212.2

[M+Na]+

515.10812

218.8

[M-H]-

491.11162

220.3

[M+NH4]+

510.15272

219.8

[M+K]+

531.08206

214.5

[M+H-H2O]+

475.11616

204.2

[M+HCOO]-

537.11710

218.5

[M+CH3COO]-

551.13275

236.8

[M+Na-2H]-

513.09357

211.3

[M]+

492.11835

216.8

[M]-

492.11945

216.8

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

Schembl2839561

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe