CID 1090980

5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H11NO5
SMILES
COC1=C(C=C(C=C1)C2=CC(=NO2)C(=O)O)OC
InChI
InChI=1S/C12H11NO5/c1-16-9-4-3-7(5-11(9)17-2)10-6-8(12(14)15)13-18-10/h3-6H,1-2H3,(H,14,15)
InChIKey
XIPXHDKCCWLQEV-UHFFFAOYSA-N
Compound name
5-(3,4-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

249.06372 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.07100 150.6
[M+Na]+ 272.05294 159.9
[M-H]- 248.05644 156.4
[M+NH4]+ 267.09754 166.4
[M+K]+ 288.02688 159.4
[M+H-H2O]+ 232.06098 143.6
[M+HCOO]- 294.06192 173.0
[M+CH3COO]- 308.07757 190.0
[M+Na-2H]- 270.03839 154.5
[M]+ 249.06317 156.1
[M]- 249.06427 156.1
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