CID 154572835

85mcw2z6es

Structural Information

Molecular Formula

C₂₀H₂₂FN₇O₂

SMILES

CCN1C(=NC=N1)COC2=NN3C(=NN=C3C4=CC=CC=C4F)C=C2C(C)(C)CO

InChI

InChI=1S/C20H22FN7O2/c1-4-27-17(22-12-23-27)10-30-19-14(20(2,3)11-29)9-16-24-25-18(28(16)26-19)13-7-5-6-8-15(13)21/h5-9,12,29H,4,10-11H2,1-3H3

InChIKey

COBDXNOSUAZQJY-UHFFFAOYSA-N

Compound name

2-[6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-2-methylpropan-1-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 411.18192 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

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]+	412.189196	201.0
[M+Na]+	434.171138	212.0
[M-H]-	410.174644	202.4
[M+NH4]+	429.215743	206.2
[M+K]+	450.145078	204.6
[M+H-H2O]+	394.179180	188.6
[M+HCOO]-	456.180121	213.6
[M+CH3COO]-	470.195771	208.8
[M+Na-2H]-	432.156586	201.7
[M]+	411.18137142	205.9
[M]-	411.18246858	205.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.