PubChemLite - 2-amino-5-bromo-n-[2-[[1-[(4-methylsulfanylphenyl)methyl]-4-piperidyl]methylamino]-2-oxo-ethyl]benzamide (C23H29BrN4O2S)

Structural Information

Molecular Formula

SMILES

CSC1=CC=C(C=C1)CN2CCC(CC2)CNC(=O)CNC(=O)C3=C(C=CC(=C3)Br)N

InChI

InChI=1S/C23H29BrN4O2S/c1-31-19-5-2-17(3-6-19)15-28-10-8-16(9-11-28)13-26-22(29)14-27-23(30)20-12-18(24)4-7-21(20)25/h2-7,12,16H,8-11,13-15,25H2,1H3,(H,26,29)(H,27,30)

InChIKey

NRGBBYHOCMBIDU-UHFFFAOYSA-N

Compound name

2-amino-5-bromo-N-[2-[[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide

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]+	505.12673	202.3
[M+Na]+	527.10867	206.5
[M-H]-	503.11217	210.3
[M+NH4]+	522.15327	210.5
[M+K]+	543.08261	192.0
[M+H-H2O]+	487.11671	197.5
[M+HCOO]-	549.11765	213.2
[M+CH3COO]-	563.13330	240.7
[M+Na-2H]-	525.09412	201.2
[M]+	504.11890	217.5
[M]-	504.12000	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.12673

202.3

[M+Na]+

527.10867

206.5

[M-H]-

503.11217

210.3

[M+NH4]+

522.15327

210.5

[M+K]+

543.08261

192.0

[M+H-H2O]+

487.11671

197.5

[M+HCOO]-

549.11765

213.2

[M+CH3COO]-

563.13330

240.7

[M+Na-2H]-

525.09412

201.2

[M]+

504.11890

217.5

[M]-

504.12000

217.5

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

2-amino-5-bromo-n-[2-[[1-[(4-methylsulfanylphenyl)methyl]-4-piperidyl]methylamino]-2-oxo-ethyl]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe