PubChemLite - Schembl6819425 (C24H23ClFN3O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NC(=S)NC2=CC(=C(C=C2OC)OC)Cl)OC)NC(=O)C3=CC=CC=C3F

InChI

InChI=1S/C24H23ClFN3O4S/c1-13-9-18(27-23(30)14-7-5-6-8-16(14)26)21(32-3)11-17(13)28-24(34)29-19-10-15(25)20(31-2)12-22(19)33-4/h5-12H,1-4H3,(H,27,30)(H2,28,29,34)

InChIKey

QOADLHDYYNASPI-UHFFFAOYSA-N

Compound name

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxy-5-methylphenyl]-2-fluorobenzamide

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]+	504.11548	217.6
[M+Na]+	526.09742	224.5
[M-H]-	502.10092	226.3
[M+NH4]+	521.14202	225.1
[M+K]+	542.07136	218.2
[M+H-H2O]+	486.10546	207.4
[M+HCOO]-	548.10640	231.1
[M+CH3COO]-	562.12205	247.8
[M+Na-2H]-	524.08287	214.9
[M]+	503.10765	224.7
[M]-	503.10875	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.11548

217.6

[M+Na]+

526.09742

224.5

[M-H]-

502.10092

226.3

[M+NH4]+

521.14202

225.1

[M+K]+

542.07136

218.2

[M+H-H2O]+

486.10546

207.4

[M+HCOO]-

548.10640

231.1

[M+CH3COO]-

562.12205

247.8

[M+Na-2H]-

524.08287

214.9

[M]+

503.10765

224.7

[M]-

503.10875

224.7

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

Schembl6819425

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe