2-{[5-(4-chlorophenyl)-4-(4-methylphenyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-n-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (C25H21ClN4O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC4=C(C=C3)OCCO4)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C25H21ClN4O3S/c1-16-2-9-20(10-3-16)30-24(17-4-6-18(26)7-5-17)28-29-25(30)34-15-23(31)27-19-8-11-21-22(14-19)33-13-12-32-21/h2-11,14H,12-13,15H2,1H3,(H,27,31)

InChIKey

WKGWSDUJKVTJHY-UHFFFAOYSA-N

Compound name

2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-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]+	493.109576	216.3
[M+Na]+	515.091518	224.7
[M-H]-	491.095024	227.3
[M+NH4]+	510.136123	220.2
[M+K]+	531.065458	219.1
[M+H-H2O]+	475.099560	205.5
[M+HCOO]-	537.100501	223.0
[M+CH3COO]-	551.116151	223.9
[M+Na-2H]-	513.076966	215.4
[M]+	492.10175142	221.8
[M]-	492.10284858	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.109576

216.3

[M+Na]+

515.091518

224.7

[M-H]-

491.095024

227.3

[M+NH4]+

510.136123

220.2

[M+K]+

531.065458

219.1

[M+H-H2O]+

475.099560

205.5

[M+HCOO]-

537.100501

223.0

[M+CH3COO]-

551.116151

223.9

[M+Na-2H]-

513.076966

215.4

[M]+

492.10175142

221.8

[M]-

492.10284858

221.8

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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe