CID 38618851

2-(4-(5-bromo-2-hydroxybenzoyl)piperazin-1-yl)-6-fluorobenzonitrile

Structural Information

Molecular Formula
C18H15BrFN3O2
SMILES
C1CN(CCN1C2=C(C(=CC=C2)F)C#N)C(=O)C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C18H15BrFN3O2/c19-12-4-5-17(24)13(10-12)18(25)23-8-6-22(7-9-23)16-3-1-2-15(20)14(16)11-21/h1-5,10,24H,6-9H2
InChIKey
IIUBZNBPJSOYNW-UHFFFAOYSA-N
Compound name
2-[4-(5-bromo-2-hydroxybenzoyl)piperazin-1-yl]-6-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.03317 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.04045 182.2
[M+Na]+ 426.02239 193.5
[M-H]- 402.02589 185.5
[M+NH4]+ 421.06699 191.8
[M+K]+ 441.99633 178.9
[M+H-H2O]+ 386.03043 171.6
[M+HCOO]- 448.03137 193.6
[M+CH3COO]- 462.04702 190.7
[M+Na-2H]- 424.00784 182.5
[M]+ 403.03262 189.3
[M]- 403.03372 189.3
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

No patent data available for this compound.