PubChemLite - 1,3-benzenedicarboxamide, 5-[[(3-chlorophenyl)methyl][3-(5-methyl-1h-1,2,4-triazol-3-yl)-1,3-dioxopropyl]amino]-n,n-dimethyl- (C23H23ClN6O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H23ClN6O4/c1-13-26-22(28-27-13)19(31)11-20(32)30(12-14-5-4-6-17(24)7-14)18-9-15(21(25)33)8-16(10-18)23(34)29(2)3/h4-10H,11-12H2,1-3H3,(H2,25,33)(H,26,27,28)

InChIKey

KDKMAFHGHYHLJO-UHFFFAOYSA-N

Compound name

5-[(3-chlorophenyl)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]+	483.15422	211.6
[M+Na]+	505.13616	215.9
[M-H]-	481.13966	219.3
[M+NH4]+	500.18076	216.5
[M+K]+	521.11010	212.6
[M+H-H2O]+	465.14420	200.9
[M+HCOO]-	527.14514	226.2
[M+CH3COO]-	541.16079	247.3
[M+Na-2H]-	503.12161	207.4
[M]+	482.14639	215.6
[M]-	482.14749	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.15422

211.6

[M+Na]+

505.13616

215.9

[M-H]-

481.13966

219.3

[M+NH4]+

500.18076

216.5

[M+K]+

521.11010

212.6

[M+H-H2O]+

465.14420

200.9

[M+HCOO]-

527.14514

226.2

[M+CH3COO]-

541.16079

247.3

[M+Na-2H]-

503.12161

207.4

[M]+

482.14639

215.6

[M]-

482.14749

215.6

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-chlorophenyl)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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