PubChemLite - 477331-43-4 (C24H20ClFN2O2S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC4=C(C=CC=C4Cl)F)SC5=C3CCCC5

InChI

InChI=1S/C24H20ClFN2O2S2/c1-30-15-11-9-14(10-12-15)28-23(29)21-16-5-2-3-8-20(16)32-22(21)27-24(28)31-13-17-18(25)6-4-7-19(17)26/h4,6-7,9-12H,2-3,5,8,13H2,1H3

InChIKey

FYULTFJRRZPQGQ-UHFFFAOYSA-N

Compound name

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-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]+	487.07115	209.1
[M+Na]+	509.05309	221.7
[M-H]-	485.05659	217.1
[M+NH4]+	504.09769	220.3
[M+K]+	525.02703	212.3
[M+H-H2O]+	469.06113	200.6
[M+HCOO]-	531.06207	213.0
[M+CH3COO]-	545.07772	218.0
[M+Na-2H]-	507.03854	207.5
[M]+	486.06332	216.8
[M]-	486.06442	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.07115

209.1

[M+Na]+

509.05309

221.7

[M-H]-

485.05659

217.1

[M+NH4]+

504.09769

220.3

[M+K]+

525.02703

212.3

[M+H-H2O]+

469.06113

200.6

[M+HCOO]-

531.06207

213.0

[M+CH3COO]-

545.07772

218.0

[M+Na-2H]-

507.03854

207.5

[M]+

486.06332

216.8

[M]-

486.06442

216.8

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

477331-43-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe