PubChemLite - Schembl6811156 (C27H29ClFN5OS)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)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/C27H29ClFN5OS/c1-33-15-13-21(14-16-33)34(2)25-12-11-20(17-23(25)28)32-27(36)31-19-9-7-18(8-10-19)30-26(35)22-5-3-4-6-24(22)29/h3-12,17,21H,13-16H2,1-2H3,(H,30,35)(H2,31,32,36)

InChIKey

UTAXXWYGDXSGFZ-UHFFFAOYSA-N

Compound name

N-[4-[[3-chloro-4-[methyl-(1-methylpiperidin-4-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]+	526.18378	222.7
[M+Na]+	548.16572	225.2
[M-H]-	524.16922	232.2
[M+NH4]+	543.21032	227.3
[M+K]+	564.13966	217.5
[M+H-H2O]+	508.17376	210.7
[M+HCOO]-	570.17470	232.2
[M+CH3COO]-	584.19035	227.9
[M+Na-2H]-	546.15117	220.3
[M]+	525.17595	220.7
[M]-	525.17705	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.18378

222.7

[M+Na]+

548.16572

225.2

[M-H]-

524.16922

232.2

[M+NH4]+

543.21032

227.3

[M+K]+

564.13966

217.5

[M+H-H2O]+

508.17376

210.7

[M+HCOO]-

570.17470

232.2

[M+CH3COO]-

584.19035

227.9

[M+Na-2H]-

546.15117

220.3

[M]+

525.17595

220.7

[M]-

525.17705

220.7

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

Schembl6811156

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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