PubChemLite - Schembl1043630 (C25H19Cl2NO4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(CN2C=C(C(=O)C3=C2C=CC(=C3)CC4=C(C(=CC=C4)Cl)Cl)C(=O)O)O

InChI

InChI=1S/C25H19Cl2NO4/c26-20-8-4-7-17(23(20)27)11-15-9-10-21-18(12-15)24(30)19(25(31)32)13-28(21)14-22(29)16-5-2-1-3-6-16/h1-10,12-13,22,29H,11,14H2,(H,31,32)

InChIKey

SPVHVBZGDZDCJS-UHFFFAOYSA-N

Compound name

6-[(2,3-dichlorophenyl)methyl]-1-(2-hydroxy-2-phenylethyl)-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]+	468.07640	204.3
[M+Na]+	490.05834	213.5
[M-H]-	466.06184	210.7
[M+NH4]+	485.10294	212.1
[M+K]+	506.03228	205.4
[M+H-H2O]+	450.06638	195.3
[M+HCOO]-	512.06732	211.1
[M+CH3COO]-	526.08297	212.4
[M+Na-2H]-	488.04379	204.0
[M]+	467.06857	209.7
[M]-	467.06967	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.07640

204.3

[M+Na]+

490.05834

213.5

[M-H]-

466.06184

210.7

[M+NH4]+

485.10294

212.1

[M+K]+

506.03228

205.4

[M+H-H2O]+

450.06638

195.3

[M+HCOO]-

512.06732

211.1

[M+CH3COO]-

526.08297

212.4

[M+Na-2H]-

488.04379

204.0

[M]+

467.06857

209.7

[M]-

467.06967

209.7

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

Schembl1043630

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe