CID 5271216

98033-98-8

Structural Information

Molecular Formula
C17H19ClN2O3
SMILES
CC1=NOC(=C1)CCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl
InChI
InChI=1S/C17H19ClN2O3/c1-12-10-14(23-20-12)4-2-3-8-21-16-6-5-13(11-15(16)18)17-19-7-9-22-17/h5-6,10-11H,2-4,7-9H2,1H3
InChIKey
NYPJBNNOELNMOI-UHFFFAOYSA-N
Compound name
5-[4-[2-chloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]butyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

334.10843 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11571 178.0
[M+Na]+ 357.09765 186.7
[M-H]- 333.10115 186.4
[M+NH4]+ 352.14225 190.7
[M+K]+ 373.07159 183.9
[M+H-H2O]+ 317.10569 169.6
[M+HCOO]- 379.10663 194.0
[M+CH3COO]- 393.12228 189.5
[M+Na-2H]- 355.08310 178.4
[M]+ 334.10788 185.2
[M]- 334.10898 185.2
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