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]+ 230.081176 148.5
[M+Na]+ 252.063118 152.5
[M-H]- 228.066624 146.9
[M+NH4]+ 247.107723 156.4
[M+K]+ 268.037058 154.3
[M+H-H2O]+ 212.071160 140.2
[M+HCOO]- 274.072101 162.9
[M+CH3COO]- 288.087751 187.6
[M+Na-2H]- 250.048566 150.2
[M]+ 229.07335142 151.9
[M]- 229.07444858 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.