PubChemLite - Nsc686365 (C23H9F3N2O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)OC4=CC=CC=C4C5=C3SC(=C5C#N)NC(=O)C(F)(F)F

InChI

InChI=1S/C23H9F3N2O4S/c24-23(25,26)22(31)28-21-13(9-27)15-12-7-3-4-8-14(12)32-19-16(20(15)33-21)17(29)10-5-1-2-6-11(10)18(19)30/h1-8H,(H,28,31)

InChIKey

YVHLTFVHTRFJQO-UHFFFAOYSA-N

Compound name

N-(5-cyano-15,22-dioxo-13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,16,18,20-nonaen-4-yl)-2,2,2-trifluoroacetamide

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]+	467.03078	219.5
[M+Na]+	489.01272	235.3
[M-H]-	465.01622	225.3
[M+NH4]+	484.05732	231.2
[M+K]+	504.98666	230.6
[M+H-H2O]+	449.02076	207.4
[M+HCOO]-	511.02170	230.4
[M+CH3COO]-	525.03735	227.6
[M+Na-2H]-	486.99817	222.5
[M]+	466.02295	219.6
[M]-	466.02405	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.03078

219.5

[M+Na]+

489.01272

235.3

[M-H]-

465.01622

225.3

[M+NH4]+

484.05732

231.2

[M+K]+

504.98666

230.6

[M+H-H2O]+

449.02076

207.4

[M+HCOO]-

511.02170

230.4

[M+CH3COO]-

525.03735

227.6

[M+Na-2H]-

486.99817

222.5

[M]+

466.02295

219.6

[M]-

466.02405

219.6

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

Nsc686365

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe