CID 167713323

2-[(2-bromo-4-chlorophenyl)methyl]-4,4-dimethyl-3-isoxazolidinone

Structural Information

Molecular Formula
C12H13BrClNO2
SMILES
CC1(CON(C1=O)CC2=C(C=C(C=C2)Cl)Br)C
InChI
InChI=1S/C12H13BrClNO2/c1-12(2)7-17-15(11(12)16)6-8-3-4-9(14)5-10(8)13/h3-5H,6-7H2,1-2H3
InChIKey
QYTLRSSSVHIPGB-UHFFFAOYSA-N
Compound name
2-[(2-bromo-4-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

316.9818 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.98908 159.1
[M+Na]+ 339.97102 173.3
[M-H]- 315.97452 168.3
[M+NH4]+ 335.01562 180.1
[M+K]+ 355.94496 161.7
[M+H-H2O]+ 299.97906 160.2
[M+HCOO]- 361.98000 173.9
[M+CH3COO]- 375.99565 199.6
[M+Na-2H]- 337.95647 163.8
[M]+ 316.98125 181.2
[M]- 316.98235 181.2
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

patents stripe