PubChemLite - 2-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide (C22H20Cl3N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20Cl3N5O3/c1-12-26-21(28-27-12)19(31)10-20(32)30(11-13-4-6-17(24)18(25)8-13)14-5-7-16(23)15(9-14)22(33)29(2)3/h4-9H,10-11H2,1-3H3,(H,26,27,28)

InChIKey

UEYORSXRFBYGLP-UHFFFAOYSA-N

Compound name

2-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

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]+	508.07045	210.9
[M+Na]+	530.05239	218.0
[M-H]-	506.05589	217.1
[M+NH4]+	525.09699	216.8
[M+K]+	546.02633	212.6
[M+H-H2O]+	490.06043	201.1
[M+HCOO]-	552.06137	215.6
[M+CH3COO]-	566.07702	245.3
[M+Na-2H]-	528.03784	206.0
[M]+	507.06262	218.2
[M]-	507.06372	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.07045

210.9

[M+Na]+

530.05239

218.0

[M-H]-

506.05589

217.1

[M+NH4]+

525.09699

216.8

[M+K]+

546.02633

212.6

[M+H-H2O]+

490.06043

201.1

[M+HCOO]-

552.06137

215.6

[M+CH3COO]-

566.07702

245.3

[M+Na-2H]-

528.03784

206.0

[M]+

507.06262

218.2

[M]-

507.06372

218.2

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

2-chloro-5-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]-n,n-dimethyl-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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