PubChemLite - Schembl1043442 (C26H17Cl2NO3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(S2)CN3C=C(C(=O)C4=C3C=CC(=C4)CC5=C(C(=CC=C5)Cl)Cl)C(=O)O

InChI

InChI=1S/C26H17Cl2NO3S/c27-21-6-3-5-17(24(21)28)10-15-8-9-22-19(11-15)25(30)20(26(31)32)14-29(22)13-18-12-16-4-1-2-7-23(16)33-18/h1-9,11-12,14H,10,13H2,(H,31,32)

InChIKey

METJPPMAEJXZAM-UHFFFAOYSA-N

Compound name

1-(1-benzothiophen-2-ylmethyl)-6-[(2,3-dichlorophenyl)methyl]-4-oxoquinoline-3-carboxylic 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]+	494.03788	213.7
[M+Na]+	516.01982	226.4
[M-H]-	492.02332	223.4
[M+NH4]+	511.06442	225.1
[M+K]+	531.99376	217.2
[M+H-H2O]+	476.02786	206.2
[M+HCOO]-	538.02880	219.5
[M+CH3COO]-	552.04445	223.0
[M+Na-2H]-	514.00527	212.4
[M]+	493.03005	224.0
[M]-	493.03115	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.03788

213.7

[M+Na]+

516.01982

226.4

[M-H]-

492.02332

223.4

[M+NH4]+

511.06442

225.1

[M+K]+

531.99376

217.2

[M+H-H2O]+

476.02786

206.2

[M+HCOO]-

538.02880

219.5

[M+CH3COO]-

552.04445

223.0

[M+Na-2H]-

514.00527

212.4

[M]+

493.03005

224.0

[M]-

493.03115

224.0

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

Schembl1043442

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe