PubChemLite - N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-2-{4-oxo-3h,4h,5h-pyridazino[4,5-b]indol-3-yl}acetamide (C25H27FN6O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCNC(=O)CN2C(=O)C3=C(C=N2)C4=CC=CC=C4N3)C5=CC=C(C=C5)F

InChI

InChI=1S/C25H27FN6O2/c26-18-6-8-19(9-7-18)31-14-12-30(13-15-31)11-3-10-27-23(33)17-32-25(34)24-21(16-28-32)20-4-1-2-5-22(20)29-24/h1-2,4-9,16,29H,3,10-15,17H2,(H,27,33)

InChIKey

WADJAPYNFZHBSG-UHFFFAOYSA-N

Compound name

N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide

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]+	463.22524	211.5
[M+Na]+	485.20718	217.8
[M-H]-	461.21068	213.5
[M+NH4]+	480.25178	215.0
[M+K]+	501.18112	208.2
[M+H-H2O]+	445.21522	197.2
[M+HCOO]-	507.21616	221.7
[M+CH3COO]-	521.23181	216.5
[M+Na-2H]-	483.19263	212.1
[M]+	462.21741	208.7
[M]-	462.21851	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.22524

211.5

[M+Na]+

485.20718

217.8

[M-H]-

461.21068

213.5

[M+NH4]+

480.25178

215.0

[M+K]+

501.18112

208.2

[M+H-H2O]+

445.21522

197.2

[M+HCOO]-

507.21616

221.7

[M+CH3COO]-

521.23181

216.5

[M+Na-2H]-

483.19263

212.1

[M]+

462.21741

208.7

[M]-

462.21851

208.7

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

N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-2-{4-oxo-3h,4h,5h-pyridazino[4,5-b]indol-3-yl}acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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