PubChemLite - 578758-83-5 (C22H16BrClN2OS2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC4=CC(=CC=C4)Br)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C22H16BrClN2OS2/c23-14-4-1-3-13(11-14)12-28-22-25-20-19(17-5-2-6-18(17)29-20)21(27)26(22)16-9-7-15(24)8-10-16/h1,3-4,7-11H,2,5-6,12H2

InChIKey

SYAMDIXSANJFTD-UHFFFAOYSA-N

Compound name

10-[(3-bromophenyl)methylsulfanyl]-11-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

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]+	502.96488	195.1
[M+Na]+	524.94682	212.9
[M-H]-	500.95032	208.4
[M+NH4]+	519.99142	212.5
[M+K]+	540.92076	198.3
[M+H-H2O]+	484.95486	197.4
[M+HCOO]-	546.95580	202.4
[M+CH3COO]-	560.97145	208.6
[M+Na-2H]-	522.93227	195.8
[M]+	501.95705	222.0
[M]-	501.95815	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.96488

195.1

[M+Na]+

524.94682

212.9

[M-H]-

500.95032

208.4

[M+NH4]+

519.99142

212.5

[M+K]+

540.92076

198.3

[M+H-H2O]+

484.95486

197.4

[M+HCOO]-

546.95580

202.4

[M+CH3COO]-

560.97145

208.6

[M+Na-2H]-

522.93227

195.8

[M]+

501.95705

222.0

[M]-

501.95815

222.0

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

578758-83-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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