PubChemLite - Schembl6814828 (C27H20ClFN4O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)NC(=S)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4F)Cl

InChI

InChI=1S/C27H20ClFN4O2S/c28-22-16-20(14-15-24(22)33-25(34)17-6-2-1-3-7-17)32-27(36)31-19-12-10-18(11-13-19)30-26(35)21-8-4-5-9-23(21)29/h1-16H,(H,30,35)(H,33,34)(H2,31,32,36)

InChIKey

CEANFLSCWSWVRA-UHFFFAOYSA-N

Compound name

N-[4-[(4-benzamido-3-chlorophenyl)carbamothioylamino]phenyl]-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]+	519.10524	219.4
[M+Na]+	541.08718	223.7
[M-H]-	517.09068	229.8
[M+NH4]+	536.13178	224.7
[M+K]+	557.06112	215.2
[M+H-H2O]+	501.09522	208.3
[M+HCOO]-	563.09616	233.2
[M+CH3COO]-	577.11181	225.7
[M+Na-2H]-	539.07263	219.9
[M]+	518.09741	219.5
[M]-	518.09851	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.10524

219.4

[M+Na]+

541.08718

223.7

[M-H]-

517.09068

229.8

[M+NH4]+

536.13178

224.7

[M+K]+

557.06112

215.2

[M+H-H2O]+

501.09522

208.3

[M+HCOO]-

563.09616

233.2

[M+CH3COO]-

577.11181

225.7

[M+Na-2H]-

539.07263

219.9

[M]+

518.09741

219.5

[M]-

518.09851

219.5

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

Schembl6814828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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