PubChemLite - Pyrazolyl compound, 31 (C26H21Cl2N3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C(=CC=N2)OCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)CC(=O)O)Cl)Cl

InChI

InChI=1S/C26H21Cl2N3O4/c1-16-2-9-23(21(28)12-16)31-25(10-11-29-31)35-15-24(32)30-22-8-7-19(14-20(22)27)18-5-3-17(4-6-18)13-26(33)34/h2-12,14H,13,15H2,1H3,(H,30,32)(H,33,34)

InChIKey

DVQFQVWVWYCDHS-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)pyrazol-3-yl]oxyacetyl]amino]phenyl]phenyl]acetic 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]+	510.09818	217.7
[M+Na]+	532.08012	225.5
[M-H]-	508.08362	226.6
[M+NH4]+	527.12472	223.3
[M+K]+	548.05406	217.9
[M+H-H2O]+	492.08816	206.9
[M+HCOO]-	554.08910	227.5
[M+CH3COO]-	568.10475	239.5
[M+Na-2H]-	530.06557	214.4
[M]+	509.09035	224.2
[M]-	509.09145	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.09818

217.7

[M+Na]+

532.08012

225.5

[M-H]-

508.08362

226.6

[M+NH4]+

527.12472

223.3

[M+K]+

548.05406

217.9

[M+H-H2O]+

492.08816

206.9

[M+HCOO]-

554.08910

227.5

[M+CH3COO]-

568.10475

239.5

[M+Na-2H]-

530.06557

214.4

[M]+

509.09035

224.2

[M]-

509.09145

224.2

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

Pyrazolyl compound, 31

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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