CID 9833312

Cs-526

Structural Information

Molecular Formula
C20H22FN3O
SMILES
C[C@H]1C[C@@H]1CN2C(=C(C3=CN=NC(=C32)OCC4=CC=C(C=C4)F)C)C
InChI
InChI=1S/C20H22FN3O/c1-12-8-16(12)10-24-14(3)13(2)18-9-22-23-20(19(18)24)25-11-15-4-6-17(21)7-5-15/h4-7,9,12,16H,8,10-11H2,1-3H3/t12-,16+/m0/s1
InChIKey
NXPLYKRKIFPEOA-BLLLJJGKSA-N
Compound name
7-[(4-fluorophenyl)methoxy]-2,3-dimethyl-1-[[(1S,2S)-2-methylcyclopropyl]methyl]pyrrolo[2,3-d]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

78
Patents

339.17468 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.18196 187.0
[M+Na]+ 362.16390 200.3
[M-H]- 338.16740 193.7
[M+NH4]+ 357.20850 195.5
[M+K]+ 378.13784 191.9
[M+H-H2O]+ 322.17194 176.4
[M+HCOO]- 384.17288 206.6
[M+CH3COO]- 398.18853 197.5
[M+Na-2H]- 360.14935 187.4
[M]+ 339.17413 193.7
[M]- 339.17523 193.7
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