PubChemLite - Chembl2261636 (C25H19BrN2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H19BrN2O5S/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

XQNRJMBAAHCVKR-RIYZIHGNSA-N

Compound name

(E)-N-[5-[(4-bromophenyl)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]+	539.02712	207.5
[M+Na]+	561.00906	215.1
[M-H]-	537.01256	216.8
[M+NH4]+	556.05366	215.5
[M+K]+	576.98300	201.3
[M+H-H2O]+	521.01710	204.0
[M+HCOO]-	583.01804	219.5
[M+CH3COO]-	597.03369	238.4
[M+Na-2H]-	558.99451	212.4
[M]+	538.01929	226.5
[M]-	538.02039	226.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.02712

207.5

[M+Na]+

561.00906

215.1

[M-H]-

537.01256

216.8

[M+NH4]+

556.05366

215.5

[M+K]+

576.98300

201.3

[M+H-H2O]+

521.01710

204.0

[M+HCOO]-

583.01804

219.5

[M+CH3COO]-

597.03369

238.4

[M+Na-2H]-

558.99451

212.4

[M]+

538.01929

226.5

[M]-

538.02039

226.5

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

Chembl2261636

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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