441783-76-2 (C25H27FN2O2S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(S1)SC)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)NC4=CC=C(C=C4)F)C

InChI

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

InChIKey

SBARLWKQAMBIBA-UHFFFAOYSA-N

Compound name

N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-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	206.6
[M+Na]+	493.139018	214.7
[M-H]-	469.142524	212.5
[M+NH4]+	488.183623	218.7
[M+K]+	509.112958	206.2
[M+H-H2O]+	453.147060	199.2
[M+HCOO]-	515.148001	211.4
[M+CH3COO]-	529.163651	214.1
[M+Na-2H]-	491.124466	201.9
[M]+	470.14925142	207.8
[M]-	470.15034858	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.157076

206.6

[M+Na]+

493.139018

214.7

[M-H]-

469.142524

212.5

[M+NH4]+

488.183623

218.7

[M+K]+

509.112958

206.2

[M+H-H2O]+

453.147060

199.2

[M+HCOO]-

515.148001

211.4

[M+CH3COO]-

529.163651

214.1

[M+Na-2H]-

491.124466

201.9

[M]+

470.14925142

207.8

[M]-

470.15034858

207.8

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

441783-76-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe