PubChemLite - (ne)-n-[[4-[2-(7-bromo-4-methoxy-1h-indol-3-yl)-2-oxo-acetyl]piperazin-1-yl]-phenyl-methylene]methanesulfonamide (C23H23BrN4O5S)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=CNC2=C(C=C1)Br)C(=O)C(=O)N3CCN(CC3)/C(=N/S(=O)(=O)C)/C4=CC=CC=C4

InChI

InChI=1S/C23H23BrN4O5S/c1-33-18-9-8-17(24)20-19(18)16(14-25-20)21(29)23(30)28-12-10-27(11-13-28)22(26-34(2,31)32)15-6-4-3-5-7-15/h3-9,14,25H,10-13H2,1-2H3/b26-22+

InChIKey

GMKZGXZVJMBMTN-XTCLZLMSSA-N

Compound name

(NE)-N-[[4-[2-(7-bromo-4-methoxy-1H-indol-3-yl)-2-oxoacetyl]piperazin-1-yl]-phenylmethylidene]methanesulfonamide

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]+	547.06453	207.8
[M+Na]+	569.04647	215.7
[M-H]-	545.04997	216.7
[M+NH4]+	564.09107	215.4
[M+K]+	585.02041	204.2
[M+H-H2O]+	529.05451	205.7
[M+HCOO]-	591.05545	216.0
[M+CH3COO]-	605.07110	238.8
[M+Na-2H]-	567.03192	209.1
[M]+	546.05670	228.3
[M]-	546.05780	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.06453

207.8

[M+Na]+

569.04647

215.7

[M-H]-

545.04997

216.7

[M+NH4]+

564.09107

215.4

[M+K]+

585.02041

204.2

[M+H-H2O]+

529.05451

205.7

[M+HCOO]-

591.05545

216.0

[M+CH3COO]-

605.07110

238.8

[M+Na-2H]-

567.03192

209.1

[M]+

546.05670

228.3

[M]-

546.05780

228.3

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

(ne)-n-[[4-[2-(7-bromo-4-methoxy-1h-indol-3-yl)-2-oxo-acetyl]piperazin-1-yl]-phenyl-methylene]methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe