PubChemLite - 244101-02-8 (C27H22BrNO4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)Br)S(=O)(=O)NC(=O)/C=C/C2=CC=CC=C2CC3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C27H22BrNO4S/c1-33-25-14-13-24(28)18-26(25)34(31,32)29-27(30)15-12-21-7-3-5-9-23(21)17-19-10-11-20-6-2-4-8-22(20)16-19/h2-16,18H,17H2,1H3,(H,29,30)/b15-12+

InChIKey

ODTKFNUPVBULRJ-NTCAYCPXSA-N

Compound name

(E)-N-(5-bromo-2-methoxyphenyl)sulfonyl-3-[2-(naphthalen-2-ylmethyl)phenyl]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]+	536.05258	201.0
[M+Na]+	558.03452	206.3
[M+NH4]+	553.07912	204.4
[M+K]+	574.00846	202.7
[M-H]-	534.03802	205.3
[M+Na-2H]-	556.01997	207.6
[M]+	535.04475	202.4
[M]-	535.04585	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.05258

201.0

[M+Na]+

558.03452

206.3

[M+NH4]+

553.07912

204.4

[M+K]+

574.00846

202.7

[M-H]-

534.03802

205.3

[M+Na-2H]-

556.01997

207.6

[M]+

535.04475

202.4

[M]-

535.04585

202.4

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

244101-02-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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