CID 217691

39488-06-7

Structural Information

Molecular Formula
C18H15NO3
SMILES
C#CCOC1=CC=C(C=C1)N2C(=O)C3C4CC(C3C2=O)C=C4
InChI
InChI=1S/C18H15NO3/c1-2-9-22-14-7-5-13(6-8-14)19-17(20)15-11-3-4-12(10-11)16(15)18(19)21/h1,3-8,11-12,15-16H,9-10H2
InChIKey
AYWSRQACJRZHIY-UHFFFAOYSA-N
Compound name
4-(4-prop-2-ynoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1052 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.112476 171.8
[M+Na]+ 316.094418 184.7
[M-H]- 292.097924 176.0
[M+NH4]+ 311.139023 191.5
[M+K]+ 332.068358 174.6
[M+H-H2O]+ 276.102460 160.4
[M+HCOO]- 338.103401 186.3
[M+CH3COO]- 352.119051 182.3
[M+Na-2H]- 314.079866 169.2
[M]+ 293.10465142 169.0
[M]- 293.10574858 169.0
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.