PubChemLite - 2-chloro-4-[(3-chlorophenyl)methyl-[3-(5-methyl-1h-1,2,4-triazol-3-yl)-3-oxo-propanoyl]amino]benzoic acid (C20H16Cl2N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H16Cl2N4O4/c1-11-23-19(25-24-11)17(27)9-18(28)26(10-12-3-2-4-13(21)7-12)14-5-6-15(20(29)30)16(22)8-14/h2-8H,9-10H2,1H3,(H,29,30)(H,23,24,25)

InChIKey

BHTCUSRHLLCYJP-UHFFFAOYSA-N

Compound name

2-chloro-4-[(3-chlorophenyl)methyl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)-3-oxopropanoyl]amino]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]+	447.06215	196.0
[M+Na]+	469.04409	203.3
[M-H]-	445.04759	200.9
[M+NH4]+	464.08869	202.7
[M+K]+	485.01803	197.2
[M+H-H2O]+	429.05213	186.6
[M+HCOO]-	491.05307	203.9
[M+CH3COO]-	505.06872	227.5
[M+Na-2H]-	467.02954	193.3
[M]+	446.05432	200.8
[M]-	446.05542	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.06215

196.0

[M+Na]+

469.04409

203.3

[M-H]-

445.04759

200.9

[M+NH4]+

464.08869

202.7

[M+K]+

485.01803

197.2

[M+H-H2O]+

429.05213

186.6

[M+HCOO]-

491.05307

203.9

[M+CH3COO]-

505.06872

227.5

[M+Na-2H]-

467.02954

193.3

[M]+

446.05432

200.8

[M]-

446.05542

200.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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