CID 15954654

3-[3-(3-bromo-4-phenyl-phenoxy)propyl]-6-propyl-pyridazine

Structural Information

Molecular Formula
C22H23BrN2O
SMILES
CCCC1=NN=C(C=C1)CCCOC2=CC(=C(C=C2)C3=CC=CC=C3)Br
InChI
InChI=1S/C22H23BrN2O/c1-2-7-18-11-12-19(25-24-18)10-6-15-26-20-13-14-21(22(23)16-20)17-8-4-3-5-9-17/h3-5,8-9,11-14,16H,2,6-7,10,15H2,1H3
InChIKey
HFNHJYHRLHCBKT-UHFFFAOYSA-N
Compound name
3-[3-(3-bromo-4-phenylphenoxy)propyl]-6-propylpyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.09937 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.10665 191.8
[M+Na]+ 433.08859 201.1
[M-H]- 409.09209 200.3
[M+NH4]+ 428.13319 203.4
[M+K]+ 449.06253 187.6
[M+H-H2O]+ 393.09663 187.6
[M+HCOO]- 455.09757 209.7
[M+CH3COO]- 469.11322 202.8
[M+Na-2H]- 431.07404 196.5
[M]+ 410.09882 212.6
[M]- 410.09992 212.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.