PubChemLite - 158876-66-5 (C24H18FN5O2)

Structural Information

Molecular Formula

SMILES

C1CN(NC2=C(C(=NN21)C3=CC=C(C=C3)F)C4=CC=NC=C4)C(=O)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C24H18FN5O2/c25-19-8-6-17(7-9-19)21-20(16-10-12-26-13-11-16)23-28-30(15-14-29(23)27-21)24(32)22(31)18-4-2-1-3-5-18/h1-13,28H,14-15H2

InChIKey

LDBDQDCZGRCZED-UHFFFAOYSA-N

Compound name

1-[7-(4-fluorophenyl)-8-pyridin-4-yl-3,4-dihydro-1H-pyrazolo[5,1-c][1,2,4]triazin-2-yl]-2-phenylethane-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]+	428.15172	202.0
[M+Na]+	450.13366	208.4
[M-H]-	426.13716	206.3
[M+NH4]+	445.17826	205.3
[M+K]+	466.10760	199.4
[M+H-H2O]+	410.14170	187.4
[M+HCOO]-	472.14264	212.0
[M+CH3COO]-	486.15829	207.9
[M+Na-2H]-	448.11911	201.2
[M]+	427.14389	197.0
[M]-	427.14499	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.15172

202.0

[M+Na]+

450.13366

208.4

[M-H]-

426.13716

206.3

[M+NH4]+

445.17826

205.3

[M+K]+

466.10760

199.4

[M+H-H2O]+

410.14170

187.4

[M+HCOO]-

472.14264

212.0

[M+CH3COO]-

486.15829

207.9

[M+Na-2H]-

448.11911

201.2

[M]+

427.14389

197.0

[M]-

427.14499

197.0

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

158876-66-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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