PubChemLite - Schembl12151950 (C27H31BrFN5O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCN=C(C1=CC=CC=C1)N2CCN(CC2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)F)Br

InChI

InChI=1S/C27H31BrFN5O2/c1-3-32(4-2)13-12-30-26(19-8-6-5-7-9-19)33-14-16-34(17-15-33)27(36)25(35)20-18-31-24-21(28)10-11-22(29)23(20)24/h5-11,18,31H,3-4,12-17H2,1-2H3

InChIKey

LMBGODFMANHMDO-UHFFFAOYSA-N

Compound name

1-(7-bromo-4-fluoro-1H-indol-3-yl)-2-[4-[N-[2-(diethylamino)ethyl]-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]+	556.17178	226.5
[M+Na]+	578.15372	231.4
[M-H]-	554.15722	234.2
[M+NH4]+	573.19832	233.1
[M+K]+	594.12766	218.5
[M+H-H2O]+	538.16176	220.1
[M+HCOO]-	600.16270	238.5
[M+CH3COO]-	614.17835	250.9
[M+Na-2H]-	576.13917	223.5
[M]+	555.16395	243.0
[M]-	555.16505	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.17178

226.5

[M+Na]+

578.15372

231.4

[M-H]-

554.15722

234.2

[M+NH4]+

573.19832

233.1

[M+K]+

594.12766

218.5

[M+H-H2O]+

538.16176

220.1

[M+HCOO]-

600.16270

238.5

[M+CH3COO]-

614.17835

250.9

[M+Na-2H]-

576.13917

223.5

[M]+

555.16395

243.0

[M]-

555.16505

243.0

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

Schembl12151950

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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