CID 3073024

145441-06-1

Structural Information

Molecular Formula
C13H13NO3
SMILES
CC1=C(C(=CC=C1)C)OC(=O)C2=NOC(=C2)C
InChI
InChI=1S/C13H13NO3/c1-8-5-4-6-9(2)12(8)16-13(15)11-7-10(3)17-14-11/h4-7H,1-3H3
InChIKey
WGUSIUPNBKYKKP-UHFFFAOYSA-N
Compound name
(2,6-dimethylphenyl) 5-methyl-1,2-oxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.08954 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.096816 149.3
[M+Na]+ 254.078758 159.2
[M-H]- 230.082264 156.4
[M+NH4]+ 249.123363 166.9
[M+K]+ 270.052698 158.1
[M+H-H2O]+ 214.086800 142.4
[M+HCOO]- 276.087741 172.5
[M+CH3COO]- 290.103391 190.5
[M+Na-2H]- 252.064206 153.0
[M]+ 231.08899142 154.1
[M]- 231.09008858 154.1
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.