PubChemLite - Chembl353730 (C24H21BrN2O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])SC(=O)CCCCBr

InChI

InChI=1S/C24H21BrN2O6S2/c25-16-4-3-7-23(28)34-22-6-2-1-5-21(22)24(29)26-17-8-12-19(13-9-17)35(32,33)20-14-10-18(11-15-20)27(30)31/h1-2,5-6,8-15H,3-4,7,16H2,(H,26,29)

InChIKey

CPDKMBCYZTXOAQ-UHFFFAOYSA-N

Compound name

S-[2-[[4-(4-nitrophenyl)sulfonylphenyl]carbamoyl]phenyl] 5-bromopentanethioate

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]+	577.00972	207.4
[M+Na]+	598.99166	211.9
[M-H]-	574.99516	217.0
[M+NH4]+	594.03626	213.4
[M+K]+	614.96560	193.9
[M+H-H2O]+	558.99970	207.2
[M+HCOO]-	621.00064	216.7
[M+CH3COO]-	635.01629	236.5
[M+Na-2H]-	596.97711	212.7
[M]+	576.00189	227.1
[M]-	576.00299	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.00972

207.4

[M+Na]+

598.99166

211.9

[M-H]-

574.99516

217.0

[M+NH4]+

594.03626

213.4

[M+K]+

614.96560

193.9

[M+H-H2O]+

558.99970

207.2

[M+HCOO]-

621.00064

216.7

[M+CH3COO]-

635.01629

236.5

[M+Na-2H]-

596.97711

212.7

[M]+

576.00189

227.1

[M]-

576.00299

227.1

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

Chembl353730

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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