PubChemLite - Schembl6816369 (C26H21ClFN3O3S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C3=CC=CC=C32)NC(=O)C4=CC=CC=C4F)Cl)OC

InChI

InChI=1S/C26H21ClFN3O3S/c1-33-23-14-24(34-2)22(13-18(23)27)31-26(35)30-21-12-11-20(15-7-3-4-8-16(15)21)29-25(32)17-9-5-6-10-19(17)28/h3-14H,1-2H3,(H,29,32)(H2,30,31,35)

InChIKey

SGUXECYTYFUQOY-UHFFFAOYSA-N

Compound name

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]naphthalen-1-yl]-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]+	510.10491	217.4
[M+Na]+	532.08685	224.2
[M-H]-	508.09035	226.2
[M+NH4]+	527.13145	225.2
[M+K]+	548.06079	216.8
[M+H-H2O]+	492.09489	207.1
[M+HCOO]-	554.09583	229.8
[M+CH3COO]-	568.11148	247.8
[M+Na-2H]-	530.07230	218.0
[M]+	509.09708	222.5
[M]-	509.09818	222.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.10491

217.4

[M+Na]+

532.08685

224.2

[M-H]-

508.09035

226.2

[M+NH4]+

527.13145

225.2

[M+K]+

548.06079

216.8

[M+H-H2O]+

492.09489

207.1

[M+HCOO]-

554.09583

229.8

[M+CH3COO]-

568.11148

247.8

[M+Na-2H]-

530.07230

218.0

[M]+

509.09708

222.5

[M]-

509.09818

222.5

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

Schembl6816369

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe