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]+ 295.11110 164.0
[M+Na]+ 317.09304 168.1
[M-H]- 293.09654 161.7
[M+NH4]+ 312.13764 184.8
[M+K]+ 333.06698 166.4
[M+H-H2O]+ 277.10108 159.5
[M+HCOO]- 339.10202 171.0
[M+CH3COO]- 353.11767 173.1
[M+Na-2H]- 315.07849 168.9
[M]+ 294.10327 170.3
[M]- 294.10437 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.