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

3
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

literature stripe

Patent stripe

patents stripe