PubChemLite - Thiazolyl compound, 38 (C26H20Cl2N2O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C2=C(SC=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)CC(=O)O)Cl)Cl

InChI

InChI=1S/C26H20Cl2N2O3S2/c1-15-2-8-19(20(27)10-15)25-26(35-14-29-25)34-13-23(31)30-22-9-7-18(12-21(22)28)17-5-3-16(4-6-17)11-24(32)33/h2-10,12,14H,11,13H2,1H3,(H,30,31)(H,32,33)

InChIKey

YMQOWLPINZUWMF-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[[4-(2-chloro-4-methylphenyl)-1,3-thiazol-5-yl]sulfanyl]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]+	543.03652	220.4
[M+Na]+	565.01846	228.8
[M-H]-	541.02196	230.6
[M+NH4]+	560.06306	227.6
[M+K]+	580.99240	219.4
[M+H-H2O]+	525.02650	213.5
[M+HCOO]-	587.02744	222.2
[M+CH3COO]-	601.04309	227.6
[M+Na-2H]-	563.00391	215.5
[M]+	542.02869	228.4
[M]-	542.02979	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.03652

220.4

[M+Na]+

565.01846

228.8

[M-H]-

541.02196

230.6

[M+NH4]+

560.06306

227.6

[M+K]+

580.99240

219.4

[M+H-H2O]+

525.02650

213.5

[M+HCOO]-

587.02744

222.2

[M+CH3COO]-

601.04309

227.6

[M+Na-2H]-

563.00391

215.5

[M]+

542.02869

228.4

[M]-

542.02979

228.4

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

Thiazolyl compound, 38

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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