CID 81940813

3-(3-bromo-4-methoxyphenyl)-5-(1-chloroethyl)-4,5-dihydro-1,2-oxazole

Structural Information

Molecular Formula
C12H13BrClNO2
SMILES
CC(C1CC(=NO1)C2=CC(=C(C=C2)OC)Br)Cl
InChI
InChI=1S/C12H13BrClNO2/c1-7(14)12-6-10(15-17-12)8-3-4-11(16-2)9(13)5-8/h3-5,7,12H,6H2,1-2H3
InChIKey
IYVSVHBKOVPEES-UHFFFAOYSA-N
Compound name
3-(3-bromo-4-methoxyphenyl)-5-(1-chloroethyl)-4,5-dihydro-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.9818 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.98908 163.1
[M+Na]+ 339.97102 175.9
[M-H]- 315.97452 171.9
[M+NH4]+ 335.01562 181.8
[M+K]+ 355.94496 164.8
[M+H-H2O]+ 299.97906 162.9
[M+HCOO]- 361.98000 177.9
[M+CH3COO]- 375.99565 200.2
[M+Na-2H]- 337.95647 166.6
[M]+ 316.98125 185.7
[M]- 316.98235 185.7
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.