CID 5271213

Schembl11031794

Structural Information

Molecular Formula
C18H23NO4
SMILES
CC1=NOC(=C1)CCCCCCCOC2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C18H23NO4/c1-14-12-17(23-19-14)9-5-3-2-4-6-11-22-16-10-7-8-15(13-16)18(20)21/h7-8,10,12-13H,2-6,9,11H2,1H3,(H,20,21)
InChIKey
OFRNEZJIDNYSHG-UHFFFAOYSA-N
Compound name
3-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

317.16272 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.17000 176.3
[M+Na]+ 340.15194 182.2
[M-H]- 316.15544 180.6
[M+NH4]+ 335.19654 189.0
[M+K]+ 356.12588 179.6
[M+H-H2O]+ 300.15998 168.0
[M+HCOO]- 362.16092 196.4
[M+CH3COO]- 376.17657 204.4
[M+Na-2H]- 338.13739 177.5
[M]+ 317.16217 182.0
[M]- 317.16327 182.0
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

No patent data available for this compound.