PubChemLite - 1,3-benzenedicarboxamide, 5-[[(3,4-dichlorophenyl)methyl][3-(5-methyl-1h-1,2,4-triazol-3-yl)-1,3-dioxopropyl]amino]-n1,n1,n3-trimethyl- (C24H24Cl2N6O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24Cl2N6O4/c1-13-28-22(30-29-13)20(33)11-21(34)32(12-14-5-6-18(25)19(26)7-14)17-9-15(23(35)27-2)8-16(10-17)24(36)31(3)4/h5-10H,11-12H2,1-4H3,(H,27,35)(H,28,29,30)

InChIKey

XWUGVMMOJRRAEM-UHFFFAOYSA-N

Compound name

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

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]+	531.13088	220.4
[M+Na]+	553.11282	225.6
[M-H]-	529.11632	228.2
[M+NH4]+	548.15742	224.7
[M+K]+	569.08676	221.6
[M+H-H2O]+	513.12086	210.4
[M+HCOO]-	575.12180	230.5
[M+CH3COO]-	589.13745	254.4
[M+Na-2H]-	551.09827	215.6
[M]+	530.12305	227.7
[M]-	530.12415	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.13088

220.4

[M+Na]+

553.11282

225.6

[M-H]-

529.11632

228.2

[M+NH4]+

548.15742

224.7

[M+K]+

569.08676

221.6

[M+H-H2O]+

513.12086

210.4

[M+HCOO]-

575.12180

230.5

[M+CH3COO]-

589.13745

254.4

[M+Na-2H]-

551.09827

215.6

[M]+

530.12305

227.7

[M]-

530.12415

227.7

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

1,3-benzenedicarboxamide, 5-[[(3,4-dichlorophenyl)methyl][3-(5-methyl-1h-1,2,4-triazol-3-yl)-1,3-dioxopropyl]amino]-n1,n1,n3-trimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe