CID 6410418

3-bromo-6-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridazine

Structural Information

Molecular Formula
C15H13BrF3N3
SMILES
C1CN(CC1C2=CC(=CC=C2)C(F)(F)F)C3=NN=C(C=C3)Br
InChI
InChI=1S/C15H13BrF3N3/c16-13-4-5-14(21-20-13)22-7-6-11(9-22)10-2-1-3-12(8-10)15(17,18)19/h1-5,8,11H,6-7,9H2
InChIKey
LQABNWXKZZDIAB-UHFFFAOYSA-N
Compound name
3-bromo-6-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

371.02448 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.03176 179.9
[M+Na]+ 394.01370 191.5
[M-H]- 370.01720 184.7
[M+NH4]+ 389.05830 193.9
[M+K]+ 409.98764 178.2
[M+H-H2O]+ 354.02174 175.1
[M+HCOO]- 416.02268 192.6
[M+CH3COO]- 430.03833 191.1
[M+Na-2H]- 391.99915 182.4
[M]+ 371.02393 192.7
[M]- 371.02503 192.7
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