2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2-methoxydibenzo[b,d]furan-3-yl)acetamide (C30H23ClN4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=C4C5=CC=CC=C5OC4=C3)OC)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C30H23ClN4O3S/c1-18-7-13-21(14-8-18)35-29(19-9-11-20(31)12-10-19)33-34-30(35)39-17-28(36)32-24-16-26-23(15-27(24)37-2)22-5-3-4-6-25(22)38-26/h3-16H,17H2,1-2H3,(H,32,36)

InChIKey

MAELQKOLVOLANT-UHFFFAOYSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide

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]+	555.125176	233.6
[M+Na]+	577.107118	245.8
[M-H]-	553.110624	247.1
[M+NH4]+	572.151723	239.9
[M+K]+	593.081058	238.6
[M+H-H2O]+	537.115160	223.8
[M+HCOO]-	599.116101	245.3
[M+CH3COO]-	613.131751	242.2
[M+Na-2H]-	575.092566	232.0
[M]+	554.11735142	246.3
[M]-	554.11844858	246.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.125176

233.6

[M+Na]+

577.107118

245.8

[M-H]-

553.110624

247.1

[M+NH4]+

572.151723

239.9

[M+K]+

593.081058

238.6

[M+H-H2O]+

537.115160

223.8

[M+HCOO]-

599.116101

245.3

[M+CH3COO]-

613.131751

242.2

[M+Na-2H]-

575.092566

232.0

[M]+

554.11735142

246.3

[M]-

554.11844858

246.3

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

2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2-methoxydibenzo[b,d]furan-3-yl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe