CID 704208

1-(3-amino-6,7-dihydro-5h-cyclopenta[b]thieno[3,2-e]pyridin-2-yl)ethanone

Structural Information

Molecular Formula
C12H12N2OS
SMILES
CC(=O)C1=C(C2=C(S1)N=C3CCCC3=C2)N
InChI
InChI=1S/C12H12N2OS/c1-6(15)11-10(13)8-5-7-3-2-4-9(7)14-12(8)16-11/h5H,2-4,13H2,1H3
InChIKey
QDTCBHNNRLSYJX-UHFFFAOYSA-N
Compound name
1-(6-amino-4-thia-2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8-tetraen-5-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

232.06703 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.074306 150.0
[M+Na]+ 255.056248 161.3
[M-H]- 231.059754 155.2
[M+NH4]+ 250.100853 173.2
[M+K]+ 271.030188 157.2
[M+H-H2O]+ 215.064290 145.3
[M+HCOO]- 277.065231 168.5
[M+CH3COO]- 291.080881 163.8
[M+Na-2H]- 253.041696 151.2
[M]+ 232.06648142 153.4
[M]- 232.06757858 153.4
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

patents stripe