CID 9899130

Thieno[2,3-c]isoquinolin-5(4h)-one

Structural Information

Molecular Formula
C11H7NOS
SMILES
C1=CC=C2C(=C1)C3=C(NC2=O)SC=C3
InChI
InChI=1S/C11H7NOS/c13-10-8-4-2-1-3-7(8)9-5-6-14-11(9)12-10/h1-6H,(H,12,13)
InChIKey
LQJVOLSLAFIXSV-UHFFFAOYSA-N
Compound name
4H-thieno[2,3-c]isoquinolin-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

163
Patents

201.02484 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.032116 137.0
[M+Na]+ 224.014058 150.0
[M-H]- 200.017564 141.4
[M+NH4]+ 219.058663 159.5
[M+K]+ 239.987998 144.3
[M+H-H2O]+ 184.022100 132.1
[M+HCOO]- 246.023041 155.8
[M+CH3COO]- 260.038691 151.6
[M+Na-2H]- 221.999506 144.1
[M]+ 201.02429142 140.5
[M]- 201.02538858 140.5
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