PubChemLite - Schembl6317392 (C24H19Cl2N3O3S2)

Structural Information

Molecular Formula

SMILES

C1=CSC(=C1)C2=CC=C(C=C2)CN(C(CC(=O)O)C3=CC=CS3)C(=O)NC4=CC(=NC(=C4)Cl)Cl

InChI

InChI=1S/C24H19Cl2N3O3S2/c25-21-11-17(12-22(26)28-21)27-24(32)29(18(13-23(30)31)20-4-2-10-34-20)14-15-5-7-16(8-6-15)19-3-1-9-33-19/h1-12,18H,13-14H2,(H,30,31)(H,27,28,32)

InChIKey

NKZKOSXFIXVACN-UHFFFAOYSA-N

Compound name

3-[(2,6-dichloropyridin-4-yl)carbamoyl-[(4-thiophen-2-ylphenyl)methyl]amino]-3-thiophen-2-ylpropanoic 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]+	532.03178	219.9
[M+Na]+	554.01372	227.0
[M-H]-	530.01722	232.1
[M+NH4]+	549.05832	229.3
[M+K]+	569.98766	220.2
[M+H-H2O]+	514.02176	213.6
[M+HCOO]-	576.02270	225.1
[M+CH3COO]-	590.03835	227.8
[M+Na-2H]-	551.99917	215.6
[M]+	531.02395	228.9
[M]-	531.02505	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.03178

219.9

[M+Na]+

554.01372

227.0

[M-H]-

530.01722

232.1

[M+NH4]+

549.05832

229.3

[M+K]+

569.98766

220.2

[M+H-H2O]+

514.02176

213.6

[M+HCOO]-

576.02270

225.1

[M+CH3COO]-

590.03835

227.8

[M+Na-2H]-

551.99917

215.6

[M]+

531.02395

228.9

[M]-

531.02505

228.9

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

Schembl6317392

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe