CID 15956895

2-[5-(2-benzyloxy-5-bromo-phenyl)pyrazol-1-yl]-3-(trifluoromethyl)pyridine

Structural Information

Molecular Formula
C22H15BrF3N3O
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)Br)C3=CC=NN3C4=C(C=CC=N4)C(F)(F)F
InChI
InChI=1S/C22H15BrF3N3O/c23-16-8-9-20(30-14-15-5-2-1-3-6-15)17(13-16)19-10-12-28-29(19)21-18(22(24,25)26)7-4-11-27-21/h1-13H,14H2
InChIKey
RCXMLHIEGSFGKX-UHFFFAOYSA-N
Compound name
2-[5-(5-bromo-2-phenylmethoxyphenyl)pyrazol-1-yl]-3-(trifluoromethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

473.03506 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.04234 206.7
[M+Na]+ 496.02428 218.5
[M-H]- 472.02778 214.6
[M+NH4]+ 491.06888 216.2
[M+K]+ 511.99822 204.1
[M+H-H2O]+ 456.03232 200.3
[M+HCOO]- 518.03326 220.7
[M+CH3COO]- 532.04891 216.6
[M+Na-2H]- 494.00973 208.7
[M]+ 473.03451 223.3
[M]- 473.03561 223.3
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