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]+ 233.07431 150.0
[M+Na]+ 255.05625 161.3
[M-H]- 231.05975 155.2
[M+NH4]+ 250.10085 173.2
[M+K]+ 271.03019 157.2
[M+H-H2O]+ 215.06429 145.3
[M+HCOO]- 277.06523 168.5
[M+CH3COO]- 291.08088 163.8
[M+Na-2H]- 253.04170 151.2
[M]+ 232.06648 153.4
[M]- 232.06758 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