617694-07-2 (C25H23N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=CC=CC=C12)C(=O)NC3=C(C4=C(S3)CCCC4)C(=O)NCC5=CN=CC=C5

InChI

InChI=1S/C25H23N3O3S/c1-15-17-8-2-4-10-19(17)31-22(15)24(30)28-25-21(18-9-3-5-11-20(18)32-25)23(29)27-14-16-7-6-12-26-13-16/h2,4,6-8,10,12-13H,3,5,9,11,14H2,1H3,(H,27,29)(H,28,30)

InChIKey

MTVZBGNIUOCXED-UHFFFAOYSA-N

Compound name

3-methyl-N-[3-(pyridin-3-ylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-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]+	446.153306	203.9
[M+Na]+	468.135248	210.6
[M-H]-	444.138754	215.4
[M+NH4]+	463.179853	215.8
[M+K]+	484.109188	206.0
[M+H-H2O]+	428.143290	196.6
[M+HCOO]-	490.144231	219.8
[M+CH3COO]-	504.159881	213.2
[M+Na-2H]-	466.120696	203.6
[M]+	445.14548142	207.9
[M]-	445.14657858	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.153306

203.9

[M+Na]+

468.135248

210.6

[M-H]-

444.138754

215.4

[M+NH4]+

463.179853

215.8

[M+K]+

484.109188

206.0

[M+H-H2O]+

428.143290

196.6

[M+HCOO]-

490.144231

219.8

[M+CH3COO]-

504.159881

213.2

[M+Na-2H]-

466.120696

203.6

[M]+

445.14548142

207.9

[M]-

445.14657858

207.9

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

617694-07-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe