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 131.7
[M+Na]+ 199.03004 142.0
[M-H]- 175.03354 133.8
[M+NH4]+ 194.07464 151.5
[M+K]+ 215.00398 136.1
[M+H-H2O]+ 159.03808 126.1
[M+HCOO]- 221.03902 148.8
[M+CH3COO]- 235.05467 144.9
[M+Na-2H]- 197.01549 137.8
[M]+ 176.04027 129.8
[M]- 176.04137 129.8
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