441783-83-1 (C25H27FN2O2S2)

Structural Information

Molecular Formula

SMILES

CCC1=CC(=C(S1)SCC)C2C3=C(CCCC3=O)NC(=C2C(=O)NC4=CC(=CC=C4)F)C

InChI

InChI=1S/C25H27FN2O2S2/c1-4-17-13-18(25(32-17)31-5-2)22-21(24(30)28-16-9-6-8-15(26)12-16)14(3)27-19-10-7-11-20(29)23(19)22/h6,8-9,12-13,22,27H,4-5,7,10-11H2,1-3H3,(H,28,30)

InChIKey

SYSWQISJUDEFCR-UHFFFAOYSA-N

Compound name

4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-N-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

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]+	471.157076	208.4
[M+Na]+	493.139018	214.9
[M-H]-	469.142524	214.0
[M+NH4]+	488.183623	218.3
[M+K]+	509.112958	205.9
[M+H-H2O]+	453.147060	200.2
[M+HCOO]-	515.148001	213.4
[M+CH3COO]-	529.163651	215.1
[M+Na-2H]-	491.124466	202.4
[M]+	470.14925142	208.6
[M]-	470.15034858	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.157076

208.4

[M+Na]+

493.139018

214.9

[M-H]-

469.142524

214.0

[M+NH4]+

488.183623

218.3

[M+K]+

509.112958

205.9

[M+H-H2O]+

453.147060

200.2

[M+HCOO]-

515.148001

213.4

[M+CH3COO]-

529.163651

215.1

[M+Na-2H]-

491.124466

202.4

[M]+

470.14925142

208.6

[M]-

470.15034858

208.6

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

441783-83-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe