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

8
Patents

176.04082 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.048096 131.7
[M+Na]+ 199.030038 142.0
[M-H]- 175.033544 133.8
[M+NH4]+ 194.074643 151.5
[M+K]+ 215.003978 136.1
[M+H-H2O]+ 159.038080 126.1
[M+HCOO]- 221.039021 148.8
[M+CH3COO]- 235.054671 144.9
[M+Na-2H]- 197.015486 137.8
[M]+ 176.04027142 129.8
[M]- 176.04136858 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