441783-82-0 (C29H26F2N2O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)SC)C2C3=C(CC(CC3=O)C4=CC=CC=C4)NC(=C2C(=O)NC5=C(C=CC=C5F)F)C

InChI

InChI=1S/C29H26F2N2O2S2/c1-15-12-19(29(36-3)37-15)25-24(28(35)33-27-20(30)10-7-11-21(27)31)16(2)32-22-13-18(14-23(34)26(22)25)17-8-5-4-6-9-17/h4-12,18,25,32H,13-14H2,1-3H3,(H,33,35)

InChIKey

GHQKALYPFGWGPK-UHFFFAOYSA-N

Compound name

N-(2,6-difluorophenyl)-2-methyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-7-phenyl-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]+	537.147676	223.9
[M+Na]+	559.129618	231.6
[M-H]-	535.133124	231.5
[M+NH4]+	554.174223	230.9
[M+K]+	575.103558	221.4
[M+H-H2O]+	519.137660	213.9
[M+HCOO]-	581.138601	227.9
[M+CH3COO]-	595.154251	229.7
[M+Na-2H]-	557.115066	216.8
[M]+	536.13985142	223.0
[M]-	536.14094858	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.147676

223.9

[M+Na]+

559.129618

231.6

[M-H]-

535.133124

231.5

[M+NH4]+

554.174223

230.9

[M+K]+

575.103558

221.4

[M+H-H2O]+

519.137660

213.9

[M+HCOO]-

581.138601

227.9

[M+CH3COO]-

595.154251

229.7

[M+Na-2H]-

557.115066

216.8

[M]+

536.13985142

223.0

[M]-

536.14094858

223.0

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

441783-82-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe