PubChemLite - 1460272-52-9 (C24H21FN4O4)

Structural Information

Molecular Formula

SMILES

C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)C(=O)C4=NNC(=O)C5=CC=CC=C54)F

InChI

InChI=1S/C24H21FN4O4/c25-19-8-7-15(21(30)20-16-3-1-2-4-17(16)22(31)27-26-20)13-18(19)24(33)29-11-9-28(10-12-29)23(32)14-5-6-14/h1-4,7-8,13-14H,5-6,9-12H2,(H,27,31)

InChIKey

TZIGSMQSELEWLJ-UHFFFAOYSA-N

Compound name

4-[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorobenzoyl]-2H-phthalazin-1-one

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]+	449.16198	213.1
[M+Na]+	471.14392	220.0
[M-H]-	447.14742	217.9
[M+NH4]+	466.18852	211.2
[M+K]+	487.11786	211.4
[M+H-H2O]+	431.15196	200.2
[M+HCOO]-	493.15290	221.8
[M+CH3COO]-	507.16855	217.8
[M+Na-2H]-	469.12937	210.3
[M]+	448.15415	210.1
[M]-	448.15525	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.16198

213.1

[M+Na]+

471.14392

220.0

[M-H]-

447.14742

217.9

[M+NH4]+

466.18852

211.2

[M+K]+

487.11786

211.4

[M+H-H2O]+

431.15196

200.2

[M+HCOO]-

493.15290

221.8

[M+CH3COO]-

507.16855

217.8

[M+Na-2H]-

469.12937

210.3

[M]+

448.15415

210.1

[M]-

448.15525

210.1

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

1460272-52-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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