PubChemLite - Schembl6815674 (C32H31ClFN5OS)

Structural Information

Molecular Formula

SMILES

CN(C1CCN(C1)CC2=CC=CC=C2)C3=C(C=C(C=C3)NC(=S)NC4=CC=C(C=C4)NC(=O)C5=CC=CC=C5F)Cl

InChI

InChI=1S/C32H31ClFN5OS/c1-38(26-17-18-39(21-26)20-22-7-3-2-4-8-22)30-16-15-25(19-28(30)33)37-32(41)36-24-13-11-23(12-14-24)35-31(40)27-9-5-6-10-29(27)34/h2-16,19,26H,17-18,20-21H2,1H3,(H,35,40)(H2,36,37,41)

InChIKey

XLGBKEOLDSZWCS-UHFFFAOYSA-N

Compound name

N-[4-[[4-[(1-benzylpyrrolidin-3-yl)-methylamino]-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]+	588.19948	238.0
[M+Na]+	610.18142	240.5
[M-H]-	586.18492	250.9
[M+NH4]+	605.22602	241.5
[M+K]+	626.15536	232.0
[M+H-H2O]+	570.18946	225.5
[M+HCOO]-	632.19040	249.3
[M+CH3COO]-	646.20605	242.8
[M+Na-2H]-	608.16687	234.2
[M]+	587.19165	237.8
[M]-	587.19275	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.19948

238.0

[M+Na]+

610.18142

240.5

[M-H]-

586.18492

250.9

[M+NH4]+

605.22602

241.5

[M+K]+

626.15536

232.0

[M+H-H2O]+

570.18946

225.5

[M+HCOO]-

632.19040

249.3

[M+CH3COO]-

646.20605

242.8

[M+Na-2H]-

608.16687

234.2

[M]+

587.19165

237.8

[M]-

587.19275

237.8

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

Schembl6815674

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe