PubChemLite - N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-n-[3-(trifluoromethylsulfonyl)phenyl]propanamide (C20H15Cl2F3N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NN1)C(=O)CC(=O)N(CC2=CC(=C(C=C2)Cl)Cl)C3=CC(=CC=C3)S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C20H15Cl2F3N4O4S/c1-11-26-19(28-27-11)17(30)9-18(31)29(10-12-5-6-15(21)16(22)7-12)13-3-2-4-14(8-13)34(32,33)20(23,24)25/h2-8H,9-10H2,1H3,(H,26,27,28)

InChIKey

HNUTTWYRFYEWDI-UHFFFAOYSA-N

Compound name

N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxo-N-[3-(trifluoromethylsulfonyl)phenyl]propanamide

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]+	535.02162	209.7
[M+Na]+	557.00356	218.5
[M-H]-	533.00706	212.9
[M+NH4]+	552.04816	214.5
[M+K]+	572.97750	211.6
[M+H-H2O]+	517.01160	199.2
[M+HCOO]-	579.01254	209.3
[M+CH3COO]-	593.02819	239.0
[M+Na-2H]-	554.98901	207.8
[M]+	534.01379	214.3
[M]-	534.01489	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.02162

209.7

[M+Na]+

557.00356

218.5

[M-H]-

533.00706

212.9

[M+NH4]+

552.04816

214.5

[M+K]+

572.97750

211.6

[M+H-H2O]+

517.01160

199.2

[M+HCOO]-

579.01254

209.3

[M+CH3COO]-

593.02819

239.0

[M+Na-2H]-

554.98901

207.8

[M]+

534.01379

214.3

[M]-

534.01489

214.3

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

N-[(3,4-dichlorophenyl)methyl]-3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-n-[3-(trifluoromethylsulfonyl)phenyl]propanamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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