PubChemLite - Schembl6815379 (C23H18BrFN4OS)

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)Br)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)C#N

InChI

InChI=1S/C23H18BrFN4OS/c1-14(15-6-8-17(24)9-7-15)27-23(31)28-18-10-11-21(16(12-18)13-26)29-22(30)19-4-2-3-5-20(19)25/h2-12,14H,1H3,(H,29,30)(H2,27,28,31)

InChIKey

CJNKWYKDXLCJRB-UHFFFAOYSA-N

Compound name

N-[4-[1-(4-bromophenyl)ethylcarbamothioylamino]-2-cyanophenyl]-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]+	497.04415	210.9
[M+Na]+	519.02609	220.4
[M-H]-	495.02959	217.3
[M+NH4]+	514.07069	219.5
[M+K]+	535.00003	204.6
[M+H-H2O]+	479.03413	199.4
[M+HCOO]-	541.03507	223.7
[M+CH3COO]-	555.05072	245.0
[M+Na-2H]-	517.01154	209.5
[M]+	496.03632	220.2
[M]-	496.03742	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.04415

210.9

[M+Na]+

519.02609

220.4

[M-H]-

495.02959

217.3

[M+NH4]+

514.07069

219.5

[M+K]+

535.00003

204.6

[M+H-H2O]+

479.03413

199.4

[M+HCOO]-

541.03507

223.7

[M+CH3COO]-

555.05072

245.0

[M+Na-2H]-

517.01154

209.5

[M]+

496.03632

220.2

[M]-

496.03742

220.2

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

Schembl6815379

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe