N-(2,3-dimethylphenyl)-2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide (C26H26N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)COC4=CC=CC=C4)C

InChI

InChI=1S/C26H26N4O3S/c1-18-8-7-11-23(19(18)2)27-25(31)17-34-26-29-28-24(16-33-22-9-5-4-6-10-22)30(26)20-12-14-21(32-3)15-13-20/h4-15H,16-17H2,1-3H3,(H,27,31)

InChIKey

HUJZDDQHPQMFCG-UHFFFAOYSA-N

Compound name

N-(2,3-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-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]+	475.179856	215.0
[M+Na]+	497.161798	222.2
[M-H]-	473.165304	224.4
[M+NH4]+	492.206403	220.5
[M+K]+	513.135738	215.1
[M+H-H2O]+	457.169840	203.1
[M+HCOO]-	519.170781	230.5
[M+CH3COO]-	533.186431	222.8
[M+Na-2H]-	495.147246	212.8
[M]+	474.17203142	221.3
[M]-	474.17312858	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.179856

215.0

[M+Na]+

497.161798

222.2

[M-H]-

473.165304

224.4

[M+NH4]+

492.206403

220.5

[M+K]+

513.135738

215.1

[M+H-H2O]+

457.169840

203.1

[M+HCOO]-

519.170781

230.5

[M+CH3COO]-

533.186431

222.8

[M+Na-2H]-

495.147246

212.8

[M]+

474.17203142

221.3

[M]-

474.17312858

221.3

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

N-(2,3-dimethylphenyl)-2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe