PubChemLite - 1,3-benzenedicarboxamide, 5-[[(3,4-dichlorophenyl)methyl][3-(5-methyl-1h-1,2,4-triazol-3-yl)-1,3-dioxopropyl]amino]-n,n-dimethyl- (C23H22Cl2N6O4)

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)N

InChI

InChI=1S/C23H22Cl2N6O4/c1-12-27-22(29-28-12)19(32)10-20(33)31(11-13-4-5-17(24)18(25)6-13)16-8-14(21(26)34)7-15(9-16)23(35)30(2)3/h4-9H,10-11H2,1-3H3,(H2,26,34)(H,27,28,29)

InChIKey

SOVFBXSUIGAWPK-UHFFFAOYSA-N

Compound name

5-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-3-N,3-N-dimethylbenzene-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]+	517.11528	216.2
[M+Na]+	539.09722	221.7
[M-H]-	515.10072	223.6
[M+NH4]+	534.14182	220.7
[M+K]+	555.07116	217.6
[M+H-H2O]+	499.10526	206.4
[M+HCOO]-	561.10620	226.0
[M+CH3COO]-	575.12185	251.9
[M+Na-2H]-	537.08267	210.8
[M]+	516.10745	222.2
[M]-	516.10855	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.11528

216.2

[M+Na]+

539.09722

221.7

[M-H]-

515.10072

223.6

[M+NH4]+

534.14182

220.7

[M+K]+

555.07116

217.6

[M+H-H2O]+

499.10526

206.4

[M+HCOO]-

561.10620

226.0

[M+CH3COO]-

575.12185

251.9

[M+Na-2H]-

537.08267

210.8

[M]+

516.10745

222.2

[M]-

516.10855

222.2

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]-n,n-dimethyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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