PubChemLite - N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-{[(4-methylphenyl)sulfanyl]methyl}-4-phenyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetamide (C26H24N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=CC5=C(C=C4)OCCO5

InChI

InChI=1S/C26H24N4O3S2/c1-18-7-10-21(11-8-18)34-16-24-28-29-26(30(24)20-5-3-2-4-6-20)35-17-25(31)27-19-9-12-22-23(15-19)33-14-13-32-22/h2-12,15H,13-14,16-17H2,1H3,(H,27,31)

InChIKey

MZMHJDNJUJLDBR-UHFFFAOYSA-N

Compound name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]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]+	505.13628	214.1
[M+Na]+	527.11822	221.4
[M-H]-	503.12172	224.2
[M+NH4]+	522.16282	217.3
[M+K]+	543.09216	215.6
[M+H-H2O]+	487.12626	204.7
[M+HCOO]-	549.12720	221.1
[M+CH3COO]-	563.14285	221.0
[M+Na-2H]-	525.10367	213.9
[M]+	504.12845	218.2
[M]-	504.12955	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.13628

214.1

[M+Na]+

527.11822

221.4

[M-H]-

503.12172

224.2

[M+NH4]+

522.16282

217.3

[M+K]+

543.09216

215.6

[M+H-H2O]+

487.12626

204.7

[M+HCOO]-

549.12720

221.1

[M+CH3COO]-

563.14285

221.0

[M+Na-2H]-

525.10367

213.9

[M]+

504.12845

218.2

[M]-

504.12955

218.2

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-{[(4-methylphenyl)sulfanyl]methyl}-4-phenyl-4h-1,2,4-triazol-3-yl)sulfanyl]acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe