CID 53308655

Chembl1828984

Structural Information

Molecular Formula
C14H15NO4
SMILES
CCOC1=CC(=CC(=C1)C(=O)O)C2=C(ON=C2C)C
InChI
InChI=1S/C14H15NO4/c1-4-18-12-6-10(5-11(7-12)14(16)17)13-8(2)15-19-9(13)3/h5-7H,4H2,1-3H3,(H,16,17)
InChIKey
GAMMHRRBGXCHRX-UHFFFAOYSA-N
Compound name
3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

2
Patents

261.1001 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.10738 157.1
[M+Na]+ 284.08932 166.6
[M-H]- 260.09282 163.0
[M+NH4]+ 279.13392 172.8
[M+K]+ 300.06326 165.1
[M+H-H2O]+ 244.09736 150.2
[M+HCOO]- 306.09830 178.6
[M+CH3COO]- 320.11395 195.1
[M+Na-2H]- 282.07477 159.1
[M]+ 261.09955 162.3
[M]- 261.10065 162.3
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