CID 215959

36860-52-3

Structural Information

Molecular Formula
C14H18N2O3S
SMILES
CCOC(=O)C1=C(SC2=C1C3CCN2CC3)NC(=O)C
InChI
InChI=1S/C14H18N2O3S/c1-3-19-14(18)11-10-9-4-6-16(7-5-9)13(10)20-12(11)15-8(2)17/h9H,3-7H2,1-2H3,(H,15,17)
InChIKey
WFDYVEFKQOEFJU-UHFFFAOYSA-N
Compound name
ethyl 4-acetamido-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

294.10382 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.111096 164.0
[M+Na]+ 317.093038 168.1
[M-H]- 293.096544 161.7
[M+NH4]+ 312.137643 184.8
[M+K]+ 333.066978 166.4
[M+H-H2O]+ 277.101080 159.5
[M+HCOO]- 339.102021 171.0
[M+CH3COO]- 353.117671 173.1
[M+Na-2H]- 315.078486 168.9
[M]+ 294.10327142 170.3
[M]- 294.10436858 170.3
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.