PubChemLite - 244101-03-9 (C27H21BrClNO4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)Br)S(=O)(=O)NC(=O)/C=C/C2=C(C=CC(=C2)Cl)CC3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C27H21BrClNO4S/c1-34-25-12-10-23(28)17-26(25)35(32,33)30-27(31)13-9-22-16-24(29)11-8-21(22)15-18-6-7-19-4-2-3-5-20(19)14-18/h2-14,16-17H,15H2,1H3,(H,30,31)/b13-9+

InChIKey

DYXFUJYHEDGCLS-UKTHLTGXSA-N

Compound name

(E)-N-(5-bromo-2-methoxyphenyl)sulfonyl-3-[5-chloro-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]+	570.01363	209.1
[M+Na]+	591.99557	215.5
[M+NH4]+	587.04017	212.7
[M+K]+	607.96951	211.0
[M-H]-	567.99907	213.5
[M+Na-2H]-	589.98102	215.3
[M]+	569.00580	211.0
[M]-	569.00690	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.01363

209.1

[M+Na]+

591.99557

215.5

[M+NH4]+

587.04017

212.7

[M+K]+

607.96951

211.0

[M-H]-

567.99907

213.5

[M+Na-2H]-

589.98102

215.3

[M]+

569.00580

211.0

[M]-

569.00690

211.0

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

244101-03-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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