PubChemLite - Schembl14122617 (C27H29BrFN5O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=NCCN2CCOCC2)C3=CC=CC=C3)C(=O)C(=O)C4=CNC5=C(C=CC(=C45)F)Br

InChI

InChI=1S/C27H29BrFN5O3/c28-21-6-7-22(29)23-20(18-31-24(21)23)25(35)27(36)34-12-10-33(11-13-34)26(19-4-2-1-3-5-19)30-8-9-32-14-16-37-17-15-32/h1-7,18,31H,8-17H2

InChIKey

QHKALAFFSMZUDZ-UHFFFAOYSA-N

Compound name

1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-[N-(2-morpholin-4-ylethyl)-C-phenylcarbonimidoyl]piperazin-1-yl]ethane-1,2-dione

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]+	570.15108	227.9
[M+Na]+	592.13302	231.6
[M-H]-	568.13652	235.9
[M+NH4]+	587.17762	230.3
[M+K]+	608.10696	219.7
[M+H-H2O]+	552.14106	221.3
[M+HCOO]-	614.14200	233.7
[M+CH3COO]-	628.15765	233.0
[M+Na-2H]-	590.11847	224.3
[M]+	569.14325	239.8
[M]-	569.14435	239.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.15108

227.9

[M+Na]+

592.13302

231.6

[M-H]-

568.13652

235.9

[M+NH4]+

587.17762

230.3

[M+K]+

608.10696

219.7

[M+H-H2O]+

552.14106

221.3

[M+HCOO]-

614.14200

233.7

[M+CH3COO]-

628.15765

233.0

[M+Na-2H]-

590.11847

224.3

[M]+

569.14325

239.8

[M]-

569.14435

239.8

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

Schembl14122617

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe