PubChemLite - 3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]-5-(dimethylcarbamoyl)benzoic acid (C23H21Cl2N5O5)

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)O)C(=O)N(C)C

InChI

InChI=1S/C23H21Cl2N5O5/c1-12-26-21(28-27-12)19(31)10-20(32)30(11-13-4-5-17(24)18(25)6-13)16-8-14(22(33)29(2)3)7-15(9-16)23(34)35/h4-9H,10-11H2,1-3H3,(H,34,35)(H,26,27,28)

InChIKey

RRNYQJWEUXATII-UHFFFAOYSA-N

Compound name

3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]-5-(dimethylcarbamoyl)benzoic acid

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]+	518.09928	212.0
[M+Na]+	540.08122	217.8
[M-H]-	516.08472	218.7
[M+NH4]+	535.12582	216.3
[M+K]+	556.05516	213.8
[M+H-H2O]+	500.08926	202.7
[M+HCOO]-	562.09020	220.1
[M+CH3COO]-	576.10585	247.2
[M+Na-2H]-	538.06667	206.9
[M]+	517.09145	219.2
[M]-	517.09255	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.09928

212.0

[M+Na]+

540.08122

217.8

[M-H]-

516.08472

218.7

[M+NH4]+

535.12582

216.3

[M+K]+

556.05516

213.8

[M+H-H2O]+

500.08926

202.7

[M+HCOO]-

562.09020

220.1

[M+CH3COO]-

576.10585

247.2

[M+Na-2H]-

538.06667

206.9

[M]+

517.09145

219.2

[M]-

517.09255

219.2

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

3-[(3,4-dichlorophenyl)methyl-[3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]-5-(dimethylcarbamoyl)benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe