2-({4-allyl-5-[(3,4-dichloroanilino)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-(3-methoxyphenyl)acetamide (C21H21Cl2N5O2S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)NC(=O)CSC2=NN=C(N2CC=C)CNC3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C21H21Cl2N5O2S/c1-3-9-28-19(12-24-14-7-8-17(22)18(23)11-14)26-27-21(28)31-13-20(29)25-15-5-4-6-16(10-15)30-2/h3-8,10-11,24H,1,9,12-13H2,2H3,(H,25,29)

InChIKey

DWQISDFXSJIKPC-UHFFFAOYSA-N

Compound name

2-[[5-[(3,4-dichloroanilino)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]+	478.086576	209.6
[M+Na]+	500.068518	218.1
[M-H]-	476.072024	215.4
[M+NH4]+	495.113123	216.9
[M+K]+	516.042458	209.3
[M+H-H2O]+	460.076560	199.9
[M+HCOO]-	522.077501	216.9
[M+CH3COO]-	536.093151	235.7
[M+Na-2H]-	498.053966	207.1
[M]+	477.07875142	217.5
[M]-	477.07984858	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.086576

209.6

[M+Na]+

500.068518

218.1

[M-H]-

476.072024

215.4

[M+NH4]+

495.113123

216.9

[M+K]+

516.042458

209.3

[M+H-H2O]+

460.076560

199.9

[M+HCOO]-

522.077501

216.9

[M+CH3COO]-

536.093151

235.7

[M+Na-2H]-

498.053966

207.1

[M]+

477.07875142

217.5

[M]-

477.07984858

217.5

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-[(3,4-dichloroanilino)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