PubChemLite - Chembl170524 (C24H25N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)C(=O)C4=NC(=C(S4)C)C

InChI

InChI=1S/C24H25N3O3S/c1-15-21-19(29-12-6-11-26-14-18-7-5-10-25-13-18)8-4-9-20(21)30-23(15)22(28)24-27-16(2)17(3)31-24/h4-5,7-10,13,26H,6,11-12,14H2,1-3H3

InChIKey

BGXNBZGHAFLHDK-UHFFFAOYSA-N

Compound name

(4,5-dimethyl-1,3-thiazol-2-yl)-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methanone

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]+	436.16893	206.2
[M+Na]+	458.15087	215.8
[M-H]-	434.15437	216.6
[M+NH4]+	453.19547	217.3
[M+K]+	474.12481	210.9
[M+H-H2O]+	418.15891	198.0
[M+HCOO]-	480.15985	224.0
[M+CH3COO]-	494.17550	216.5
[M+Na-2H]-	456.13632	204.0
[M]+	435.16110	216.4
[M]-	435.16220	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.16893

206.2

[M+Na]+

458.15087

215.8

[M-H]-

434.15437

216.6

[M+NH4]+

453.19547

217.3

[M+K]+

474.12481

210.9

[M+H-H2O]+

418.15891

198.0

[M+HCOO]-

480.15985

224.0

[M+CH3COO]-

494.17550

216.5

[M+Na-2H]-

456.13632

204.0

[M]+

435.16110

216.4

[M]-

435.16220

216.4

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

Chembl170524

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe