PubChemLite - 312267-24-6 (C26H23FN4OS)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(CC1)SC(=C2C#N)N3C4=C(C(C(=C3N)C#N)C5=CC=C(C=C5)F)C(=O)CCC4

InChI

InChI=1S/C26H23FN4OS/c27-16-11-9-15(10-12-16)23-19(14-29)25(30)31(20-6-4-7-21(32)24(20)23)26-18(13-28)17-5-2-1-3-8-22(17)33-26/h9-12,23H,1-8,30H2

InChIKey

MONJWLILAJCQDK-UHFFFAOYSA-N

Compound name

2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

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]+	459.16493	214.1
[M+Na]+	481.14687	224.3
[M-H]-	457.15037	219.1
[M+NH4]+	476.19147	221.0
[M+K]+	497.12081	215.0
[M+H-H2O]+	441.15491	198.4
[M+HCOO]-	503.15585	216.3
[M+CH3COO]-	517.17150	216.8
[M+Na-2H]-	479.13232	207.8
[M]+	458.15710	201.9
[M]-	458.15820	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.16493

214.1

[M+Na]+

481.14687

224.3

[M-H]-

457.15037

219.1

[M+NH4]+

476.19147

221.0

[M+K]+

497.12081

215.0

[M+H-H2O]+

441.15491

198.4

[M+HCOO]-

503.15585

216.3

[M+CH3COO]-

517.17150

216.8

[M+Na-2H]-

479.13232

207.8

[M]+

458.15710

201.9

[M]-

458.15820

201.9

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

312267-24-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe