PubChemLite - 5-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]-n,n,2-trimethyl-benzamide (C23H23Cl2N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)N(CC2=CC(=C(C=C2)Cl)Cl)C(=O)CC(=O)C3=NNC(=N3)C)C(=O)N(C)C

InChI

InChI=1S/C23H23Cl2N5O3/c1-13-5-7-16(10-17(13)23(33)29(3)4)30(12-15-6-8-18(24)19(25)9-15)21(32)11-20(31)22-26-14(2)27-28-22/h5-10H,11-12H2,1-4H3,(H,26,27,28)

InChIKey

PVMCFDUXEYYXGJ-UHFFFAOYSA-N

Compound name

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

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]+	488.12508	211.7
[M+Na]+	510.10702	218.6
[M-H]-	486.11052	219.2
[M+NH4]+	505.15162	218.2
[M+K]+	526.08096	213.3
[M+H-H2O]+	470.11506	201.5
[M+HCOO]-	532.11600	221.4
[M+CH3COO]-	546.13165	244.7
[M+Na-2H]-	508.09247	207.1
[M]+	487.11725	219.0
[M]-	487.11835	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.12508

211.7

[M+Na]+

510.10702

218.6

[M-H]-

486.11052

219.2

[M+NH4]+

505.15162

218.2

[M+K]+

526.08096

213.3

[M+H-H2O]+

470.11506

201.5

[M+HCOO]-

532.11600

221.4

[M+CH3COO]-

546.13165

244.7

[M+Na-2H]-

508.09247

207.1

[M]+

487.11725

219.0

[M]-

487.11835

219.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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