PubChemLite - Parpi (C27H22F2N4O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C(=O)C2=CC=C(C=C2)F)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F

InChI

InChI=1S/C27H22F2N4O3/c28-19-8-6-18(7-9-19)26(35)32-11-13-33(14-12-32)27(36)22-15-17(5-10-23(22)29)16-24-20-3-1-2-4-21(20)25(34)31-30-24/h1-10,15H,11-14,16H2,(H,31,34)

InChIKey

LTZZZXXIKHHTMO-UHFFFAOYSA-N

Compound name

4-[[4-fluoro-3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]phenyl]methyl]-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]+	489.17328	220.4
[M+Na]+	511.15522	226.5
[M-H]-	487.15872	223.9
[M+NH4]+	506.19982	220.8
[M+K]+	527.12916	216.9
[M+H-H2O]+	471.16326	203.9
[M+HCOO]-	533.16420	227.3
[M+CH3COO]-	547.17985	224.5
[M+Na-2H]-	509.14067	218.1
[M]+	488.16545	213.8
[M]-	488.16655	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.17328

220.4

[M+Na]+

511.15522

226.5

[M-H]-

487.15872

223.9

[M+NH4]+

506.19982

220.8

[M+K]+

527.12916

216.9

[M+H-H2O]+

471.16326

203.9

[M+HCOO]-

533.16420

227.3

[M+CH3COO]-

547.17985

224.5

[M+Na-2H]-

509.14067

218.1

[M]+

488.16545

213.8

[M]-

488.16655

213.8

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

Parpi

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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