CID 496753

Nsc698197

Structural Information

Molecular Formula
C15H15NO3
SMILES
C1CC2C(C1)(OCN2)C#CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C15H15NO3/c1-2-14-15(6-1,19-9-16-14)7-5-11-3-4-12-13(8-11)18-10-17-12/h3-4,8,14,16H,1-2,6,9-10H2
InChIKey
YTXLJLFTXGXJNR-UHFFFAOYSA-N
Compound name
6a-[2-(1,3-benzodioxol-5-yl)ethynyl]-2,3,3a,4,5,6-hexahydrocyclopenta[d][1,3]oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.1052 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.11248 152.5
[M+Na]+ 280.09442 163.5
[M-H]- 256.09792 156.7
[M+NH4]+ 275.13902 169.9
[M+K]+ 296.06836 156.7
[M+H-H2O]+ 240.10246 141.5
[M+HCOO]- 302.10340 162.9
[M+CH3COO]- 316.11905 163.0
[M+Na-2H]- 278.07987 154.6
[M]+ 257.10465 146.1
[M]- 257.10575 146.1
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.