PubChemLite - 577986-54-0 (C22H19F6N3O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)C2=C(N=C1SCC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)SC4=C2CCCC4

InChI

InChI=1S/C22H19F6N3O2S2/c1-2-31-19(33)17-14-5-3-4-6-15(14)35-18(17)30-20(31)34-10-16(32)29-13-8-11(21(23,24)25)7-12(9-13)22(26,27)28/h7-9H,2-6,10H2,1H3,(H,29,32)

InChIKey

CDRSWQSBXMCQCI-UHFFFAOYSA-N

Compound name

N-[3,5-bis(trifluoromethyl)phenyl]-2-[(3-ethyl-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]+	536.08958	216.4
[M+Na]+	558.07152	226.2
[M-H]-	534.07502	214.1
[M+NH4]+	553.11612	224.0
[M+K]+	574.04546	217.2
[M+H-H2O]+	518.07956	204.5
[M+HCOO]-	580.08050	215.7
[M+CH3COO]-	594.09615	243.8
[M+Na-2H]-	556.05697	215.0
[M]+	535.08175	215.3
[M]-	535.08285	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.08958

216.4

[M+Na]+

558.07152

226.2

[M-H]-

534.07502

214.1

[M+NH4]+

553.11612

224.0

[M+K]+

574.04546

217.2

[M+H-H2O]+

518.07956

204.5

[M+HCOO]-

580.08050

215.7

[M+CH3COO]-

594.09615

243.8

[M+Na-2H]-

556.05697

215.0

[M]+

535.08175

215.3

[M]-

535.08285

215.3

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

577986-54-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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