PubChemLite - Schembl861488 (C25H23Cl2N3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C2=C(NN=C2OCC(=O)NC3=C(C=C(C=C3)C#CC(C)(C)C(=O)O)Cl)C)Cl

InChI

InChI=1S/C25H23Cl2N3O4/c1-14-5-7-17(18(26)11-14)22-15(2)29-30-23(22)34-13-21(31)28-20-8-6-16(12-19(20)27)9-10-25(3,4)24(32)33/h5-8,11-12H,13H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)

InChIKey

ZGZPLDFZOMSZPZ-UHFFFAOYSA-N

Compound name

4-[3-chloro-4-[[2-[[4-(2-chloro-4-methylphenyl)-5-methyl-1H-pyrazol-3-yl]oxy]acetyl]amino]phenyl]-2,2-dimethylbut-3-ynoic 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]+	500.11385	221.5
[M+Na]+	522.09579	231.1
[M-H]-	498.09929	223.2
[M+NH4]+	517.14039	226.3
[M+K]+	538.06973	221.6
[M+H-H2O]+	482.10383	207.1
[M+HCOO]-	544.10477	223.0
[M+CH3COO]-	558.12042	238.3
[M+Na-2H]-	520.08124	215.7
[M]+	499.10602	220.1
[M]-	499.10712	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.11385

221.5

[M+Na]+

522.09579

231.1

[M-H]-

498.09929

223.2

[M+NH4]+

517.14039

226.3

[M+K]+

538.06973

221.6

[M+H-H2O]+

482.10383

207.1

[M+HCOO]-

544.10477

223.0

[M+CH3COO]-

558.12042

238.3

[M+Na-2H]-

520.08124

215.7

[M]+

499.10602

220.1

[M]-

499.10712

220.1

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

Schembl861488

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe