CID 9908684

252977-51-8

Structural Information

Molecular Formula
C20H22FN7O
SMILES
CCN1C(=NC=N1)COC2=NN3C(=NN=C3C4=CC=CC=C4F)C=C2C(C)(C)C
InChI
InChI=1S/C20H22FN7O/c1-5-27-17(22-12-23-27)11-29-19-14(20(2,3)4)10-16-24-25-18(28(16)26-19)13-8-6-7-9-15(13)21/h6-10,12H,5,11H2,1-4H3
InChIKey
QKIWQBLNTSQOLY-UHFFFAOYSA-N
Compound name
7-tert-butyl-6-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

34
References

195
Patents

395.18698 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.19426 199.3
[M+Na]+ 418.17620 211.2
[M-H]- 394.17970 201.9
[M+NH4]+ 413.22080 206.0
[M+K]+ 434.15014 203.8
[M+H-H2O]+ 378.18424 186.6
[M+HCOO]- 440.18518 213.2
[M+CH3COO]- 454.20083 207.9
[M+Na-2H]- 416.16165 200.0
[M]+ 395.18643 204.5
[M]- 395.18753 204.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe