CID 15956143

2-benzyl-4-(3,4-dichlorophenyl)isoxazol-5-one

Structural Information

Molecular Formula
C16H11Cl2NO2
SMILES
C1=CC=C(C=C1)CN2C=C(C(=O)O2)C3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H11Cl2NO2/c17-14-7-6-12(8-15(14)18)13-10-19(21-16(13)20)9-11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKey
GDZMGAYWZSPPHF-UHFFFAOYSA-N
Compound name
2-benzyl-4-(3,4-dichlorophenyl)-1,2-oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.0167 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.02398 170.1
[M+Na]+ 342.00592 182.2
[M-H]- 318.00942 179.2
[M+NH4]+ 337.05052 185.1
[M+K]+ 357.97986 175.9
[M+H-H2O]+ 302.01396 162.5
[M+HCOO]- 364.01490 184.2
[M+CH3COO]- 378.03055 182.8
[M+Na-2H]- 339.99137 172.8
[M]+ 319.01615 176.2
[M]- 319.01725 176.2
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.