CID 15954773

Schembl10508212

Structural Information

Molecular Formula
C18H21NO4
SMILES
CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C3OC=CO3
InChI
InChI=1S/C18H21NO4/c1-14-13-17(23-19-14)5-3-2-4-10-20-16-8-6-15(7-9-16)18-21-11-12-22-18/h6-9,11-13,18H,2-5,10H2,1H3
InChIKey
JTOPRPLQIAVBSC-UHFFFAOYSA-N
Compound name
5-[5-[4-(1,3-dioxol-2-yl)phenoxy]pentyl]-3-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

315.14706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.154336 173.2
[M+Na]+ 338.136278 180.0
[M-H]- 314.139784 183.4
[M+NH4]+ 333.180883 185.6
[M+K]+ 354.110218 180.2
[M+H-H2O]+ 298.144320 166.0
[M+HCOO]- 360.145261 194.3
[M+CH3COO]- 374.160911 203.8
[M+Na-2H]- 336.121726 175.6
[M]+ 315.14651142 180.0
[M]- 315.14760858 180.0
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