PubChemLite - 618880-56-1 (C28H22BrN3O2S2)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C3=C(S2)N=C(N(C3=O)C4=CC=C(C=C4)Br)SCC(=O)NC5=CC=CC6=CC=CC=C65

InChI

InChI=1S/C28H22BrN3O2S2/c29-18-12-14-19(15-13-18)32-27(34)25-21-9-3-4-11-23(21)36-26(25)31-28(32)35-16-24(33)30-22-10-5-7-17-6-1-2-8-20(17)22/h1-2,5-8,10,12-15H,3-4,9,11,16H2,(H,30,33)

InChIKey

HSIVQEQKAUDTHO-UHFFFAOYSA-N

Compound name

2-[[3-(4-bromophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide

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]+	576.04098	208.6
[M+Na]+	598.02292	220.1
[M-H]-	574.02642	219.6
[M+NH4]+	593.06752	219.3
[M+K]+	613.99686	206.1
[M+H-H2O]+	558.03096	207.8
[M+HCOO]-	620.03190	215.4
[M+CH3COO]-	634.04755	218.1
[M+Na-2H]-	596.00837	213.0
[M]+	575.03315	230.5
[M]-	575.03425	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.04098

208.6

[M+Na]+

598.02292

220.1

[M-H]-

574.02642

219.6

[M+NH4]+

593.06752

219.3

[M+K]+

613.99686

206.1

[M+H-H2O]+

558.03096

207.8

[M+HCOO]-

620.03190

215.4

[M+CH3COO]-

634.04755

218.1

[M+Na-2H]-

596.00837

213.0

[M]+

575.03315

230.5

[M]-

575.03425

230.5

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

618880-56-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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