PubChemLite - Schembl6811592 (C26H27F2N3OS)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=C1NC(=O)C2=CC=CC=C2F)C)C)NC(=S)NC(C)C3=CC=C(C=C3)F)C

InChI

InChI=1S/C26H27F2N3OS/c1-14-16(3)24(31-26(33)29-18(5)19-10-12-20(27)13-11-19)17(4)15(2)23(14)30-25(32)21-8-6-7-9-22(21)28/h6-13,18H,1-5H3,(H,30,32)(H2,29,31,33)

InChIKey

MCHKDYGHJSWNSQ-UHFFFAOYSA-N

Compound name

2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2,3,5,6-tetramethylphenyl]benzamide

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]+	468.19158	213.8
[M+Na]+	490.17352	219.8
[M-H]-	466.17702	220.9
[M+NH4]+	485.21812	222.0
[M+K]+	506.14746	212.3
[M+H-H2O]+	450.18156	202.1
[M+HCOO]-	512.18250	228.2
[M+CH3COO]-	526.19815	247.1
[M+Na-2H]-	488.15897	208.1
[M]+	467.18375	213.3
[M]-	467.18485	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.19158

213.8

[M+Na]+

490.17352

219.8

[M-H]-

466.17702

220.9

[M+NH4]+

485.21812

222.0

[M+K]+

506.14746

212.3

[M+H-H2O]+

450.18156

202.1

[M+HCOO]-

512.18250

228.2

[M+CH3COO]-

526.19815

247.1

[M+Na-2H]-

488.15897

208.1

[M]+

467.18375

213.3

[M]-

467.18485

213.3

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

Schembl6811592

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe