PubChemLite - Schembl6815427 (C26H26ClF2N5OS)

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=C(C=CC=C4F)F)Cl

InChI

InChI=1S/C26H26ClF2N5OS/c1-33-13-12-19(15-33)34(2)23-11-10-18(14-20(23)27)32-26(36)31-17-8-6-16(7-9-17)30-25(35)24-21(28)4-3-5-22(24)29/h3-11,14,19H,12-13,15H2,1-2H3,(H,30,35)(H2,31,32,36)

InChIKey

XNZRRXXGCGGATG-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[methyl-(1-methylpyrrolidin-3-yl)amino]phenyl]carbamothioylamino]phenyl]-2,6-difluorobenzamide

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]+	530.15878	224.3
[M+Na]+	552.14072	229.1
[M-H]-	528.14422	234.1
[M+NH4]+	547.18532	231.1
[M+K]+	568.11466	221.2
[M+H-H2O]+	512.14876	212.6
[M+HCOO]-	574.14970	235.3
[M+CH3COO]-	588.16535	255.4
[M+Na-2H]-	550.12617	219.2
[M]+	529.15095	224.0
[M]-	529.15205	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.15878

224.3

[M+Na]+

552.14072

229.1

[M-H]-

528.14422

234.1

[M+NH4]+

547.18532

231.1

[M+K]+

568.11466

221.2

[M+H-H2O]+

512.14876

212.6

[M+HCOO]-

574.14970

235.3

[M+CH3COO]-

588.16535

255.4

[M+Na-2H]-

550.12617

219.2

[M]+

529.15095

224.0

[M]-

529.15205

224.0

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

Schembl6815427

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe