PubChemLite - Pxl770 (C23H18ClNO3S)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C=CC(=C2O)C3=C(SC4=C3C(=C(C(=O)N4)C5=CC=CC=C5)O)Cl

InChI

InChI=1S/C23H18ClNO3S/c24-21-17(15-11-10-12-6-4-5-9-14(12)19(15)26)18-20(27)16(13-7-2-1-3-8-13)22(28)25-23(18)29-21/h1-3,7-8,10-11,26H,4-6,9H2,(H2,25,27,28)

InChIKey

KPNBBJGVCJQHBR-UHFFFAOYSA-N

Compound name

2-chloro-4-hydroxy-3-(1-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one

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]+	424.07686	195.7
[M+Na]+	446.05880	207.1
[M-H]-	422.06230	203.3
[M+NH4]+	441.10340	208.3
[M+K]+	462.03274	197.6
[M+H-H2O]+	406.06684	189.2
[M+HCOO]-	468.06778	202.9
[M+CH3COO]-	482.08343	205.2
[M+Na-2H]-	444.04425	195.5
[M]+	423.06903	199.0
[M]-	423.07013	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.07686

195.7

[M+Na]+

446.05880

207.1

[M-H]-

422.06230

203.3

[M+NH4]+

441.10340

208.3

[M+K]+

462.03274

197.6

[M+H-H2O]+

406.06684

189.2

[M+HCOO]-

468.06778

202.9

[M+CH3COO]-

482.08343

205.2

[M+Na-2H]-

444.04425

195.5

[M]+

423.06903

199.0

[M]-

423.07013

199.0

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

Pxl770

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe