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

literature stripe

Patent stripe

patents stripe