PubChemLite - Chembl2261635 (C25H19ClN2O5S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC=C2S(=O)(=O)NC3=CC=C(C=C3)Cl)C(=C1)NC(=O)/C=C/C4=CC(=C(C=C4)O)O

InChI

InChI=1S/C25H19ClN2O5S/c26-17-9-11-18(12-10-17)28-34(32,33)24-6-2-3-19-20(24)4-1-5-21(19)27-25(31)14-8-16-7-13-22(29)23(30)15-16/h1-15,28-30H,(H,27,31)/b14-8+

InChIKey

BOHHXEWELPRREU-RIYZIHGNSA-N

Compound name

(E)-N-[5-[(4-chlorophenyl)sulfamoyl]naphthalen-1-yl]-3-(3,4-dihydroxyphenyl)prop-2-enamide

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]+	495.07758	211.5
[M+Na]+	517.05952	218.4
[M-H]-	493.06302	219.4
[M+NH4]+	512.10412	218.5
[M+K]+	533.03346	210.6
[M+H-H2O]+	477.06756	203.3
[M+HCOO]-	539.06850	221.7
[M+CH3COO]-	553.08415	235.6
[M+Na-2H]-	515.04497	215.2
[M]+	494.06975	215.4
[M]-	494.07085	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.07758

211.5

[M+Na]+

517.05952

218.4

[M-H]-

493.06302

219.4

[M+NH4]+

512.10412

218.5

[M+K]+

533.03346

210.6

[M+H-H2O]+

477.06756

203.3

[M+HCOO]-

539.06850

221.7

[M+CH3COO]-

553.08415

235.6

[M+Na-2H]-

515.04497

215.2

[M]+

494.06975

215.4

[M]-

494.07085

215.4

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

Chembl2261635

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe