PubChemLite - Brn 5657548 (C25H28FN5S)

Structural Information

Molecular Formula

SMILES

CCC1=CC2=C(S1)NC3=C(C=C(C=C3)F)NC2=NCCN4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C25H28FN5S/c1-2-20-17-21-24(28-23-16-18(26)8-9-22(23)29-25(21)32-20)27-10-11-30-12-14-31(15-13-30)19-6-4-3-5-7-19/h3-9,16-17,29H,2,10-15H2,1H3,(H,27,28)

InChIKey

NGKDSYSMINNZTF-UHFFFAOYSA-N

Compound name

2-ethyl-7-fluoro-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5,10-dihydrothieno[3,2-c][1,5]benzodiazepin-4-imine

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]+	450.21224	209.6
[M+Na]+	472.19418	215.1
[M-H]-	448.19768	213.5
[M+NH4]+	467.23878	216.1
[M+K]+	488.16812	209.0
[M+H-H2O]+	432.20222	197.4
[M+HCOO]-	494.20316	215.2
[M+CH3COO]-	508.21881	214.6
[M+Na-2H]-	470.17963	206.7
[M]+	449.20441	202.4
[M]-	449.20551	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.21224

209.6

[M+Na]+

472.19418

215.1

[M-H]-

448.19768

213.5

[M+NH4]+

467.23878

216.1

[M+K]+

488.16812

209.0

[M+H-H2O]+

432.20222

197.4

[M+HCOO]-

494.20316

215.2

[M+CH3COO]-

508.21881

214.6

[M+Na-2H]-

470.17963

206.7

[M]+

449.20441

202.4

[M]-

449.20551

202.4

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

Brn 5657548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe