PubChemLite - 85mcw2z6es (C20H22FN7O2)

Structural Information

Molecular Formula

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

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]+	412.18920	201.0
[M+Na]+	434.17114	212.0
[M-H]-	410.17464	202.4
[M+NH4]+	429.21574	206.2
[M+K]+	450.14508	204.6
[M+H-H2O]+	394.17918	188.6
[M+HCOO]-	456.18012	213.6
[M+CH3COO]-	470.19577	208.8
[M+Na-2H]-	432.15659	201.7
[M]+	411.18137	205.9
[M]-	411.18247	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.18920

201.0

[M+Na]+

434.17114

212.0

[M-H]-

410.17464

202.4

[M+NH4]+

429.21574

206.2

[M+K]+

450.14508

204.6

[M+H-H2O]+

394.17918

188.6

[M+HCOO]-

456.18012

213.6

[M+CH3COO]-

470.19577

208.8

[M+Na-2H]-

432.15659

201.7

[M]+

411.18137

205.9

[M]-

411.18247

205.9

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

85mcw2z6es

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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