CID 15956886

Schembl6454384

Structural Information

Molecular Formula
C21H16BrN3O
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)Br)C3=NN(C=C3)C4=CC=CC=N4
InChI
InChI=1S/C21H16BrN3O/c22-17-9-10-20(26-15-16-6-2-1-3-7-16)18(14-17)19-11-13-25(24-19)21-8-4-5-12-23-21/h1-14H,15H2
InChIKey
OLJBXTGMSSTWEE-UHFFFAOYSA-N
Compound name
2-[3-(5-bromo-2-phenylmethoxyphenyl)pyrazol-1-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

405.04767 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.05495 187.7
[M+Na]+ 428.03689 198.5
[M-H]- 404.04039 198.9
[M+NH4]+ 423.08149 199.6
[M+K]+ 444.01083 185.4
[M+H-H2O]+ 388.04493 183.6
[M+HCOO]- 450.04587 206.7
[M+CH3COO]- 464.06152 199.5
[M+Na-2H]- 426.02234 192.3
[M]+ 405.04712 207.0
[M]- 405.04822 207.0
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

patents stripe