PubChemLite - Schembl6819233 (C26H27ClFN5OS)

Structural Information

Molecular Formula

SMILES

CN1CCC(C1)N(C)C2=C(C=C(C=C2)NC(=S)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4F)Cl

InChI

InChI=1S/C26H27ClFN5OS/c1-32-14-13-20(16-32)33(2)24-12-11-19(15-22(24)27)31-26(35)30-18-9-7-17(8-10-18)29-25(34)21-5-3-4-6-23(21)28/h3-12,15,20H,13-14,16H2,1-2H3,(H,29,34)(H2,30,31,35)

InChIKey

YKXSTGKSLQZRMX-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]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]+	512.16818	221.2
[M+Na]+	534.15012	225.2
[M-H]-	510.15362	232.1
[M+NH4]+	529.19472	228.5
[M+K]+	550.12406	217.7
[M+H-H2O]+	494.15816	210.3
[M+HCOO]-	556.15910	233.3
[M+CH3COO]-	570.17475	227.7
[M+Na-2H]-	532.13557	217.3
[M]+	511.16035	221.4
[M]-	511.16145	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.16818

221.2

[M+Na]+

534.15012

225.2

[M-H]-

510.15362

232.1

[M+NH4]+

529.19472

228.5

[M+K]+

550.12406

217.7

[M+H-H2O]+

494.15816

210.3

[M+HCOO]-

556.15910

233.3

[M+CH3COO]-

570.17475

227.7

[M+Na-2H]-

532.13557

217.3

[M]+

511.16035

221.4

[M]-

511.16145

221.4

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

Schembl6819233

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe