CID 86277548

1-amino-3-mercaptoisoquinoline

Structural Information

Molecular Formula
C9H8N2S
SMILES
C1=CC2=CC(=S)NC(=C2C=C1)N
InChI
InChI=1S/C9H8N2S/c10-9-7-4-2-1-3-6(7)5-8(12)11-9/h1-5H,(H3,10,11,12)
InChIKey
RUCVKXBEOMOYNL-UHFFFAOYSA-N
Compound name
1-amino-2H-isoquinoline-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

176.04082 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.04810 132.6
[M+Na]+ 199.03004 146.5
[M+NH4]+ 194.07464 142.4
[M+K]+ 215.00398 137.3
[M-H]- 175.03354 136.0
[M+Na-2H]- 197.01549 139.8
[M]+ 176.04027 136.0
[M]- 176.04137 136.0
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