CID 28808405

1018605-08-7

Structural Information

Molecular Formula
C12H12N2O3
SMILES
C1COC2=C(O1)C=CC(=C2)C3=CC(=NO3)CN
InChI
InChI=1S/C12H12N2O3/c13-7-9-6-11(17-14-9)8-1-2-10-12(5-8)16-4-3-15-10/h1-2,5-6H,3-4,7,13H2
InChIKey
UORCYZBBWDHUJM-UHFFFAOYSA-N
Compound name
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0848 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 149.7
[M+Na]+ 255.074018 157.8
[M-H]- 231.077524 157.5
[M+NH4]+ 250.118623 164.4
[M+K]+ 271.047958 157.9
[M+H-H2O]+ 215.082060 142.5
[M+HCOO]- 277.083001 169.3
[M+CH3COO]- 291.098651 162.6
[M+Na-2H]- 253.059466 157.0
[M]+ 232.08425142 150.6
[M]- 232.08534858 150.6
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.