CID 3087728

2(3h)-benzoxazolone, 5-chloro-6-(3-chlorobenzoyl)-3-((4-phenyl-1-piperidinyl)methyl)-

Structural Information

Molecular Formula
C26H22Cl2N2O3
SMILES
C1CN(CCC1C2=CC=CC=C2)CN3C4=C(C=C(C(=C4)Cl)C(=O)C5=CC(=CC=C5)Cl)OC3=O
InChI
InChI=1S/C26H22Cl2N2O3/c27-20-8-4-7-19(13-20)25(31)21-14-24-23(15-22(21)28)30(26(32)33-24)16-29-11-9-18(10-12-29)17-5-2-1-3-6-17/h1-8,13-15,18H,9-12,16H2
InChIKey
UWDQXURORBQCNK-UHFFFAOYSA-N
Compound name
5-chloro-6-(3-chlorobenzoyl)-3-[(4-phenylpiperidin-1-yl)methyl]-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.10074 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.108016 215.1
[M+Na]+ 503.089958 224.4
[M-H]- 479.093464 225.7
[M+NH4]+ 498.134563 222.2
[M+K]+ 519.063898 216.8
[M+H-H2O]+ 463.098000 203.4
[M+HCOO]- 525.098941 221.6
[M+CH3COO]- 539.114591 223.1
[M+Na-2H]- 501.075406 212.5
[M]+ 480.10019142 219.5
[M]- 480.10128858 219.5
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.