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

3
Patents

315.14706 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 173.2
[M+Na]+ 338.13628 180.0
[M-H]- 314.13978 183.4
[M+NH4]+ 333.18088 185.6
[M+K]+ 354.11022 180.2
[M+H-H2O]+ 298.14432 166.0
[M+HCOO]- 360.14526 194.3
[M+CH3COO]- 374.16091 203.8
[M+Na-2H]- 336.12173 175.6
[M]+ 315.14651 180.0
[M]- 315.14761 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