CID 215958

36860-49-8

Structural Information

Molecular Formula
C12H16N2O2S
SMILES
CCOC(=O)C1=C(SC2=C1C3CCN2CC3)N
InChI
InChI=1S/C12H16N2O2S/c1-2-16-12(15)9-8-7-3-5-14(6-4-7)11(8)17-10(9)13/h7H,2-6,13H2,1H3
InChIKey
VEEARKIVPVIRAK-UHFFFAOYSA-N
Compound name
ethyl 4-amino-3-thia-1-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

252.09325 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.100526 153.0
[M+Na]+ 275.082468 158.5
[M-H]- 251.085974 150.7
[M+NH4]+ 270.127073 175.6
[M+K]+ 291.056408 156.2
[M+H-H2O]+ 235.090510 148.7
[M+HCOO]- 297.091451 160.9
[M+CH3COO]- 311.107101 163.1
[M+Na-2H]- 273.067916 158.6
[M]+ 252.09270142 157.7
[M]- 252.09379858 157.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe