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]+	502.964876	195.1
[M+Na]+	524.946818	212.9
[M-H]-	500.950324	208.4
[M+NH4]+	519.991423	212.5
[M+K]+	540.920758	198.3
[M+H-H2O]+	484.954860	197.4
[M+HCOO]-	546.955801	202.4
[M+CH3COO]-	560.971451	208.6
[M+Na-2H]-	522.932266	195.8
[M]+	501.95705142	222.0
[M]-	501.95814858	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.964876

195.1

[M+Na]+

524.946818

212.9

[M-H]-

500.950324

208.4

[M+NH4]+

519.991423

212.5

[M+K]+

540.920758

198.3

[M+H-H2O]+

484.954860

197.4

[M+HCOO]-

546.955801

202.4

[M+CH3COO]-

560.971451

208.6

[M+Na-2H]-

522.932266

195.8

[M]+

501.95705142

222.0

[M]-

501.95814858

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

Patent stripe