PubChemLite - Schembl6815663 (C22H19BrFN3OS)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC=C(C=C1)Br)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F

InChI

InChI=1S/C22H19BrFN3OS/c1-14(15-6-8-16(23)9-7-15)25-22(29)27-18-12-10-17(11-13-18)26-21(28)19-4-2-3-5-20(19)24/h2-14H,1H3,(H,26,28)(H2,25,27,29)/t14-/m0/s1

InChIKey

WWTKCTKITFWCDO-AWEZNQCLSA-N

Compound name

N-[4-[[(1S)-1-(4-bromophenyl)ethyl]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]+	472.04891	195.1
[M+Na]+	494.03085	201.9
[M-H]-	470.03435	204.6
[M+NH4]+	489.07545	206.1
[M+K]+	510.00479	187.1
[M+H-H2O]+	454.03889	190.3
[M+HCOO]-	516.03983	209.9
[M+CH3COO]-	530.05548	234.3
[M+Na-2H]-	492.01630	196.3
[M]+	471.04108	211.0
[M]-	471.04218	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.04891

195.1

[M+Na]+

494.03085

201.9

[M-H]-

470.03435

204.6

[M+NH4]+

489.07545

206.1

[M+K]+

510.00479

187.1

[M+H-H2O]+

454.03889

190.3

[M+HCOO]-

516.03983

209.9

[M+CH3COO]-

530.05548

234.3

[M+Na-2H]-

492.01630

196.3

[M]+

471.04108

211.0

[M]-

471.04218

211.0

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

Schembl6815663

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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