PubChemLite - 1690173-99-9 (C27H31FN8O2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=NN1)C(=O)N2CCN(C(C2)(C)C)C(=O)C3=CN4C(=N3)C(=CC(=N4)C5=CC=C(C=C5)F)C(C)(C)C

InChI

InChI=1S/C27H31FN8O2/c1-16-29-22(32-31-16)25(38)34-11-12-35(27(5,6)15-34)24(37)21-14-36-23(30-21)19(26(2,3)4)13-20(33-36)17-7-9-18(28)10-8-17/h7-10,13-14H,11-12,15H2,1-6H3,(H,29,31,32)

InChIKey

DWEGVIUHJKAMGX-UHFFFAOYSA-N

Compound name

[8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazin-2-yl]-[2,2-dimethyl-4-(5-methyl-1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone

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]+	519.26268	228.4
[M+Na]+	541.24462	237.3
[M-H]-	517.24812	231.8
[M+NH4]+	536.28922	229.6
[M+K]+	557.21856	228.9
[M+H-H2O]+	501.25266	215.3
[M+HCOO]-	563.25360	233.0
[M+CH3COO]-	577.26925	232.9
[M+Na-2H]-	539.23007	223.1
[M]+	518.25485	228.1
[M]-	518.25595	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.26268

228.4

[M+Na]+

541.24462

237.3

[M-H]-

517.24812

231.8

[M+NH4]+

536.28922

229.6

[M+K]+

557.21856

228.9

[M+H-H2O]+

501.25266

215.3

[M+HCOO]-

563.25360

233.0

[M+CH3COO]-

577.26925

232.9

[M+Na-2H]-

539.23007

223.1

[M]+

518.25485

228.1

[M]-

518.25595

228.1

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

1690173-99-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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