PubChemLite - 618432-32-9 (C27H23ClF3N3O3S2)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N2C(=O)C3=C(N=C2SCC(=O)NC4=CC(=C(C=C4)Cl)C(F)(F)F)SC5=C3CCCC5

InChI

InChI=1S/C27H23ClF3N3O3S2/c1-2-37-17-10-8-16(9-11-17)34-25(36)23-18-5-3-4-6-21(18)39-24(23)33-26(34)38-14-22(35)32-15-7-12-20(28)19(13-15)27(29,30)31/h7-13H,2-6,14H2,1H3,(H,32,35)

InChIKey

YKYYIHTYFBVDMX-UHFFFAOYSA-N

Compound name

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[3-(4-ethoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

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]+	594.08943	231.6
[M+Na]+	616.07137	241.3
[M-H]-	592.07487	236.3
[M+NH4]+	611.11597	237.6
[M+K]+	632.04531	232.0
[M+H-H2O]+	576.07941	221.3
[M+HCOO]-	638.08035	231.2
[M+CH3COO]-	652.09600	237.2
[M+Na-2H]-	614.05682	230.4
[M]+	593.08160	237.6
[M]-	593.08270	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.08943

231.6

[M+Na]+

616.07137

241.3

[M-H]-

592.07487

236.3

[M+NH4]+

611.11597

237.6

[M+K]+

632.04531

232.0

[M+H-H2O]+

576.07941

221.3

[M+HCOO]-

638.08035

231.2

[M+CH3COO]-

652.09600

237.2

[M+Na-2H]-

614.05682

230.4

[M]+

593.08160

237.6

[M]-

593.08270

237.6

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

618432-32-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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