2-({4-allyl-5-[(3,4-dichloroanilino)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-mesitylacetamide (C23H25Cl2N5OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)NC(=O)CSC2=NN=C(N2CC=C)CNC3=CC(=C(C=C3)Cl)Cl)C

InChI

InChI=1S/C23H25Cl2N5OS/c1-5-8-30-20(12-26-17-6-7-18(24)19(25)11-17)28-29-23(30)32-13-21(31)27-22-15(3)9-14(2)10-16(22)4/h5-7,9-11,26H,1,8,12-13H2,2-4H3,(H,27,31)

InChIKey

GPWXTAUIMSICIY-UHFFFAOYSA-N

Compound name

2-[[5-[(3,4-dichloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)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]+	490.122976	217.6
[M+Na]+	512.104918	227.1
[M-H]-	488.108424	223.7
[M+NH4]+	507.149523	225.1
[M+K]+	528.078858	217.3
[M+H-H2O]+	472.112960	208.2
[M+HCOO]-	534.113901	223.8
[M+CH3COO]-	548.129551	241.8
[M+Na-2H]-	510.090366	212.3
[M]+	489.11515142	225.6
[M]-	489.11624858	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.122976

217.6

[M+Na]+

512.104918

227.1

[M-H]-

488.108424

223.7

[M+NH4]+

507.149523

225.1

[M+K]+

528.078858

217.3

[M+H-H2O]+

472.112960

208.2

[M+HCOO]-

534.113901

223.8

[M+CH3COO]-

548.129551

241.8

[M+Na-2H]-

510.090366

212.3

[M]+

489.11515142

225.6

[M]-

489.11624858

225.6

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-mesitylacetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe