PubChemLite - 2-[(2-chloro-6-fluorobenzyl)sulfanyl]-3-(4-chlorophenyl)-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one (C22H15Cl2FN2OS2)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C1)SC3=C2C(=O)N(C(=N3)SCC4=C(C=CC=C4Cl)F)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C22H15Cl2FN2OS2/c23-12-7-9-13(10-8-12)27-21(28)19-14-3-1-6-18(14)30-20(19)26-22(27)29-11-15-16(24)4-2-5-17(15)25/h2,4-5,7-10H,1,3,6,11H2

InChIKey

DFNJWWVVWWPLTF-UHFFFAOYSA-N

Compound name

10-[(2-chloro-6-fluorophenyl)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]+	477.00598	207.2
[M+Na]+	498.98792	222.6
[M-H]-	474.99142	216.3
[M+NH4]+	494.03252	221.8
[M+K]+	514.96186	213.1
[M+H-H2O]+	458.99596	201.1
[M+HCOO]-	520.99690	209.2
[M+CH3COO]-	535.01255	217.4
[M+Na-2H]-	496.97337	203.1
[M]+	475.99815	216.9
[M]-	475.99925	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.00598

207.2

[M+Na]+

498.98792

222.6

[M-H]-

474.99142

216.3

[M+NH4]+

494.03252

221.8

[M+K]+

514.96186

213.1

[M+H-H2O]+

458.99596

201.1

[M+HCOO]-

520.99690

209.2

[M+CH3COO]-

535.01255

217.4

[M+Na-2H]-

496.97337

203.1

[M]+

475.99815

216.9

[M]-

475.99925

216.9

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

2-[(2-chloro-6-fluorobenzyl)sulfanyl]-3-(4-chlorophenyl)-3,5,6,7-tetrahydro-4h-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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