PubChemLite - 618880-69-6 (C24H14ClF6N3O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C24H14ClF6N3O2S/c25-15-5-7-17(8-6-15)34-21(36)18-3-1-2-4-19(18)33-22(34)37-12-20(35)32-16-10-13(23(26,27)28)9-14(11-16)24(29,30)31/h1-11H,12H2,(H,32,35)

InChIKey

BWTVIGPHNDERKD-UHFFFAOYSA-N

Compound name

N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

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]+	558.04718	223.2
[M+Na]+	580.02912	234.1
[M-H]-	556.03262	223.8
[M+NH4]+	575.07372	227.1
[M+K]+	596.00306	223.7
[M+H-H2O]+	540.03716	207.9
[M+HCOO]-	602.03810	224.1
[M+CH3COO]-	616.05375	247.5
[M+Na-2H]-	578.01457	223.3
[M]+	557.03935	222.6
[M]-	557.04045	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.04718

223.2

[M+Na]+

580.02912

234.1

[M-H]-

556.03262

223.8

[M+NH4]+

575.07372

227.1

[M+K]+

596.00306

223.7

[M+H-H2O]+

540.03716

207.9

[M+HCOO]-

602.03810

224.1

[M+CH3COO]-

616.05375

247.5

[M+Na-2H]-

578.01457

223.3

[M]+

557.03935

222.6

[M]-

557.04045

222.6

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

618880-69-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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