PubChemLite - 148680-55-1 (C23H25FN6O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN3C=NN(C(=O)C3C2)CN4CCN(CC4)C5=CC=C(C=C5)F

InChI

InChI=1S/C23H25FN6O2/c1-32-20-8-2-17(3-9-20)21-14-22-23(31)30(25-15-29(22)26-21)16-27-10-12-28(13-11-27)19-6-4-18(24)5-7-19/h2-9,15,22H,10-14,16H2,1H3

InChIKey

RQYNRUWEARTNBI-UHFFFAOYSA-N

Compound name

5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-(4-methoxyphenyl)-3,3a-dihydropyrazolo[1,5-d][1,2,4]triazin-4-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]+	437.20958	210.5
[M+Na]+	459.19152	216.9
[M-H]-	435.19502	214.0
[M+NH4]+	454.23612	213.2
[M+K]+	475.16546	208.4
[M+H-H2O]+	419.19956	194.4
[M+HCOO]-	481.20050	218.2
[M+CH3COO]-	495.21615	215.5
[M+Na-2H]-	457.17697	207.2
[M]+	436.20175	205.7
[M]-	436.20285	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.20958

210.5

[M+Na]+

459.19152

216.9

[M-H]-

435.19502

214.0

[M+NH4]+

454.23612

213.2

[M+K]+

475.16546

208.4

[M+H-H2O]+

419.19956

194.4

[M+HCOO]-

481.20050

218.2

[M+CH3COO]-

495.21615

215.5

[M+Na-2H]-

457.17697

207.2

[M]+

436.20175

205.7

[M]-

436.20285

205.7

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

148680-55-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe