PubChemLite - Schembl1046468 (C23H18Cl2N2O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=N1)CCN2C=C(C(=O)C3=C2C=CC(=C3)CC4=C(C(=CC=C4)Cl)Cl)C(=O)O

InChI

InChI=1S/C23H18Cl2N2O3S/c1-13-20(31-12-26-13)7-8-27-11-17(23(29)30)22(28)16-10-14(5-6-19(16)27)9-15-3-2-4-18(24)21(15)25/h2-6,10-12H,7-9H2,1H3,(H,29,30)

InChIKey

PUYRYKMBIBBUGL-UHFFFAOYSA-N

Compound name

6-[(2,3-dichlorophenyl)methyl]-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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]+	473.04878	207.2
[M+Na]+	495.03072	219.9
[M-H]-	471.03422	215.1
[M+NH4]+	490.07532	217.4
[M+K]+	511.00466	211.0
[M+H-H2O]+	455.03876	199.4
[M+HCOO]-	517.03970	213.0
[M+CH3COO]-	531.05535	216.7
[M+Na-2H]-	493.01617	204.4
[M]+	472.04095	217.8
[M]-	472.04205	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.04878

207.2

[M+Na]+

495.03072

219.9

[M-H]-

471.03422

215.1

[M+NH4]+

490.07532

217.4

[M+K]+

511.00466

211.0

[M+H-H2O]+

455.03876

199.4

[M+HCOO]-

517.03970

213.0

[M+CH3COO]-

531.05535

216.7

[M+Na-2H]-

493.01617

204.4

[M]+

472.04095

217.8

[M]-

472.04205

217.8

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

Schembl1046468

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe