PubChemLite - Nsc684852 (C24H25ClFN3O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(=CNC1=CC=C(C=C1)N(C2=CC(=C(C=C2)F)Cl)C3=NCC(S3)C)C(=O)OCC

InChI

InChI=1S/C24H25ClFN3O4S/c1-4-32-22(30)19(23(31)33-5-2)14-27-16-6-8-17(9-7-16)29(24-28-13-15(3)34-24)18-10-11-21(26)20(25)12-18/h6-12,14-15,27H,4-5,13H2,1-3H3

InChIKey

XZGUYQJTBGMSGR-UHFFFAOYSA-N

Compound name

diethyl 2-[[4-(3-chloro-4-fluoro-N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)anilino)anilino]methylidene]propanedioate

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]+	506.13112	219.1
[M+Na]+	528.11306	223.6
[M-H]-	504.11656	227.4
[M+NH4]+	523.15766	227.3
[M+K]+	544.08700	218.6
[M+H-H2O]+	488.12110	209.2
[M+HCOO]-	550.12204	229.8
[M+CH3COO]-	564.13769	243.7
[M+Na-2H]-	526.09851	213.0
[M]+	505.12329	225.7
[M]-	505.12439	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.13112

219.1

[M+Na]+

528.11306

223.6

[M-H]-

504.11656

227.4

[M+NH4]+

523.15766

227.3

[M+K]+

544.08700

218.6

[M+H-H2O]+

488.12110

209.2

[M+HCOO]-

550.12204

229.8

[M+CH3COO]-

564.13769

243.7

[M+Na-2H]-

526.09851

213.0

[M]+

505.12329

225.7

[M]-

505.12439

225.7

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

Nsc684852

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe