PubChemLite - Schembl9911396 (C26H21Cl2N3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C2=C(NN=C2)OCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)CC(=O)O)Cl)Cl

InChI

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

InChIKey

CAHUWHXGZRTGBI-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[[4-(2-chloro-4-methylphenyl)-1H-pyrazol-5-yl]oxy]acetyl]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	216.9
[M+Na]+	532.08012	224.3
[M-H]-	508.08362	224.6
[M+NH4]+	527.12472	221.8
[M+K]+	548.05406	216.0
[M+H-H2O]+	492.08816	206.6
[M+HCOO]-	554.08910	225.3
[M+CH3COO]-	568.10475	223.7
[M+Na-2H]-	530.06557	213.4
[M]+	509.09035	221.7
[M]-	509.09145	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.09818

216.9

[M+Na]+

532.08012

224.3

[M-H]-

508.08362

224.6

[M+NH4]+

527.12472

221.8

[M+K]+

548.05406

216.0

[M+H-H2O]+

492.08816

206.6

[M+HCOO]-

554.08910

225.3

[M+CH3COO]-

568.10475

223.7

[M+Na-2H]-

530.06557

213.4

[M]+

509.09035

221.7

[M]-

509.09145

221.7

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

Schembl9911396

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe