CID 129539

Win 56291

Structural Information

Molecular Formula
C16H16Cl2N2O3
SMILES
CC1=NOC(=C1)CCCOC2=C(C=C(C=C2Cl)C3=NCCO3)Cl
InChI
InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3
InChIKey
TUGBWRGTMLOFAX-UHFFFAOYSA-N
Compound name
5-[3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

10
Patents

354.0538 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.06108 181.6
[M+Na]+ 377.04302 191.7
[M-H]- 353.04652 189.6
[M+NH4]+ 372.08762 194.1
[M+K]+ 393.01696 187.9
[M+H-H2O]+ 337.05106 173.5
[M+HCOO]- 399.05200 192.5
[M+CH3COO]- 413.06765 192.8
[M+Na-2H]- 375.02847 180.8
[M]+ 354.05325 189.7
[M]- 354.05435 189.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe