PubChemLite - 441783-03-5 (C24H24FN3OS2)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=C(S1)SCC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=C(C=C4)F)N)C#N

InChI

InChI=1S/C24H24FN3OS2/c1-3-16-12-17(24(31-16)30-4-2)21-18(13-26)23(27)28(15-10-8-14(25)9-11-15)19-6-5-7-20(29)22(19)21/h8-12,21H,3-7,27H2,1-2H3

InChIKey

KJMPDLKQSLKQCA-UHFFFAOYSA-N

Compound name

2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-1-(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]+	454.14178	212.6
[M+Na]+	476.12372	224.1
[M-H]-	452.12722	218.5
[M+NH4]+	471.16832	223.0
[M+K]+	492.09766	213.5
[M+H-H2O]+	436.13176	198.4
[M+HCOO]-	498.13270	216.9
[M+CH3COO]-	512.14835	219.0
[M+Na-2H]-	474.10917	206.2
[M]+	453.13395	208.4
[M]-	453.13505	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.14178

212.6

[M+Na]+

476.12372

224.1

[M-H]-

452.12722

218.5

[M+NH4]+

471.16832

223.0

[M+K]+

492.09766

213.5

[M+H-H2O]+

436.13176

198.4

[M+HCOO]-

498.13270

216.9

[M+CH3COO]-

512.14835

219.0

[M+Na-2H]-

474.10917

206.2

[M]+

453.13395

208.4

[M]-

453.13505

208.4

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

441783-03-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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