CID 5271212

Schembl11034638

Structural Information

Molecular Formula
C16H19NO4
SMILES
CC1=NOC(=C1)CCCCCOC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H19NO4/c1-12-11-15(21-17-12)5-3-2-4-10-20-14-8-6-13(7-9-14)16(18)19/h6-9,11H,2-5,10H2,1H3,(H,18,19)
InChIKey
CAMRJCWAUKGPMH-UHFFFAOYSA-N
Compound name
4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

289.1314 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.13868 167.1
[M+Na]+ 312.12062 173.8
[M-H]- 288.12412 171.7
[M+NH4]+ 307.16522 180.9
[M+K]+ 328.09456 171.7
[M+H-H2O]+ 272.12866 159.1
[M+HCOO]- 334.12960 187.8
[M+CH3COO]- 348.14525 198.5
[M+Na-2H]- 310.10607 169.3
[M]+ 289.13085 172.0
[M]- 289.13195 172.0
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.