2-({4-allyl-5-[(2,6-dimethylanilino)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-(3-methoxyphenyl)acetamide (C23H27N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NCC2=NN=C(N2CC=C)SCC(=O)NC3=CC(=CC=C3)OC

InChI

InChI=1S/C23H27N5O2S/c1-5-12-28-20(14-24-22-16(2)8-6-9-17(22)3)26-27-23(28)31-15-21(29)25-18-10-7-11-19(13-18)30-4/h5-11,13,24H,1,12,14-15H2,2-4H3,(H,25,29)

InChIKey

XLVCOIVBUSIRCO-UHFFFAOYSA-N

Compound name

2-[[5-[(2,6-dimethylanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)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]+	438.195816	206.8
[M+Na]+	460.177758	213.8
[M-H]-	436.181264	213.2
[M+NH4]+	455.222363	214.3
[M+K]+	476.151698	206.4
[M+H-H2O]+	420.185800	196.0
[M+HCOO]-	482.186741	223.2
[M+CH3COO]-	496.202391	234.6
[M+Na-2H]-	458.163206	204.5
[M]+	437.18799142	212.3
[M]-	437.18908858	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.195816

206.8

[M+Na]+

460.177758

213.8

[M-H]-

436.181264

213.2

[M+NH4]+

455.222363

214.3

[M+K]+

476.151698

206.4

[M+H-H2O]+

420.185800

196.0

[M+HCOO]-

482.186741

223.2

[M+CH3COO]-

496.202391

234.6

[M+Na-2H]-

458.163206

204.5

[M]+

437.18799142

212.3

[M]-

437.18908858

212.3

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

2-({4-allyl-5-[(2,6-dimethylanilino)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-(3-methoxyphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe