CID 785952

3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

Structural Information

Molecular Formula
C12H13N3OS
SMILES
C1CCC2=NC3=C(C=C2C1)C(=C(S3)C(=O)N)N
InChI
InChI=1S/C12H13N3OS/c13-9-7-5-6-3-1-2-4-8(6)15-12(7)17-10(9)11(14)16/h5H,1-4,13H2,(H2,14,16)
InChIKey
BITZABPDSCHXKS-UHFFFAOYSA-N
Compound name
3-amino-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

247.07793 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.085206 150.1
[M+Na]+ 270.067148 159.4
[M-H]- 246.070654 153.8
[M+NH4]+ 265.111753 169.9
[M+K]+ 286.041088 154.5
[M+H-H2O]+ 230.075190 144.2
[M+HCOO]- 292.076131 166.5
[M+CH3COO]- 306.091781 162.3
[M+Na-2H]- 268.052596 153.1
[M]+ 247.07738142 149.3
[M]- 247.07847858 149.3
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