PubChemLite - 1213669-91-0 (C19H19F2N7O)

Structural Information

Molecular Formula

SMILES

[2H]C([2H])([2H])C(C1=CC2=NN=C(N2N=C1OCC3=NC=NN3C)C4=C(C=CC(=C4)F)F)(C([2H])([2H])[2H])C([2H])([2H])[2H]

InChI

InChI=1S/C19H19F2N7O/c1-19(2,3)13-8-15-24-25-17(12-7-11(20)5-6-14(12)21)28(15)26-18(13)29-9-16-22-10-23-27(16)4/h5-8,10H,9H2,1-4H3/i1D3,2D3,3D3

InChIKey

BQDUNOMMYOKHEP-GQALSZNTSA-N

Compound name

3-(2,5-difluorophenyl)-7-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-6-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-[1,2,4]triazolo[4,3-b]pyridazine

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]+	409.22568	217.7
[M+Na]+	431.20762	227.8
[M-H]-	407.21112	218.3
[M+NH4]+	426.25222	223.1
[M+K]+	447.18156	220.9
[M+H-H2O]+	391.21566	202.9
[M+HCOO]-	453.21660	227.0
[M+CH3COO]-	467.23225	224.6
[M+Na-2H]-	429.19307	222.0
[M]+	408.21785	221.7
[M]-	408.21895	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.22568

217.7

[M+Na]+

431.20762

227.8

[M-H]-

407.21112

218.3

[M+NH4]+

426.25222

223.1

[M+K]+

447.18156

220.9

[M+H-H2O]+

391.21566

202.9

[M+HCOO]-

453.21660

227.0

[M+CH3COO]-

467.23225

224.6

[M+Na-2H]-

429.19307

222.0

[M]+

408.21785

221.7

[M]-

408.21895

221.7

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

1213669-91-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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