618077-63-7 (C25H23N3O3S)

Structural Information

Molecular Formula

SMILES

CCCCCOC1=CC=C(C=C1)/C=C/2\C(=O)N3C(=NC(=N3)C4=C(C5=CC=CC=C5O4)C)S2

InChI

InChI=1S/C25H23N3O3S/c1-3-4-7-14-30-18-12-10-17(11-13-18)15-21-24(29)28-25(32-21)26-23(27-28)22-16(2)19-8-5-6-9-20(19)31-22/h5-6,8-13,15H,3-4,7,14H2,1-2H3/b21-15+

InChIKey

RNBFIMSDGINLFN-RCCKNPSSSA-N

Compound name

(5E)-2-(3-methyl-1-benzofuran-2-yl)-5-[(4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

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	209.1
[M+Na]+	468.135248	223.0
[M-H]-	444.138754	220.8
[M+NH4]+	463.179853	222.1
[M+K]+	484.109188	217.1
[M+H-H2O]+	428.143290	202.4
[M+HCOO]-	490.144231	227.6
[M+CH3COO]-	504.159881	220.6
[M+Na-2H]-	466.120696	205.5
[M]+	445.14548142	222.1
[M]-	445.14657858	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.153306

209.1

[M+Na]+

468.135248

223.0

[M-H]-

444.138754

220.8

[M+NH4]+

463.179853

222.1

[M+K]+

484.109188

217.1

[M+H-H2O]+

428.143290

202.4

[M+HCOO]-

490.144231

227.6

[M+CH3COO]-

504.159881

220.6

[M+Na-2H]-

466.120696

205.5

[M]+

445.14548142

222.1

[M]-

445.14657858

222.1

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

618077-63-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe