CID 5904949

Nsc697685

Structural Information

Molecular Formula
C13H11NO3
SMILES
CC(=O)OC1C#C/C=C\C#CCC2C1NC2=O
InChI
InChI=1S/C13H11NO3/c1-9(15)17-11-8-6-4-2-3-5-7-10-12(11)14-13(10)16/h2,4,10-12H,7H2,1H3,(H,14,16)/b4-2-
InChIKey
MCVBDEAAMOFQNB-RQOWECAXSA-N
Compound name
[(5Z)-12-oxo-11-azabicyclo[8.2.0]dodec-5-en-3,7-diyn-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.0739 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.08118 148.5
[M+Na]+ 252.06312 152.5
[M-H]- 228.06662 146.9
[M+NH4]+ 247.10772 156.4
[M+K]+ 268.03706 154.3
[M+H-H2O]+ 212.07116 140.2
[M+HCOO]- 274.07210 162.9
[M+CH3COO]- 288.08775 187.6
[M+Na-2H]- 250.04857 150.2
[M]+ 229.07335 151.9
[M]- 229.07445 151.9
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.