CID 3328366

Isoquinoline-1-thiol

Structural Information

Molecular Formula
C9H7NS
SMILES
C1=CC=C2C(=C1)C=CNC2=S
InChI
InChI=1S/C9H7NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-6H,(H,10,11)
InChIKey
IOYIDSMWPLNHRC-UHFFFAOYSA-N
Compound name
2H-isoquinoline-1-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

219
Patents

161.02992 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.03720 128.9
[M+Na]+ 184.01914 144.1
[M+NH4]+ 179.06374 139.4
[M+K]+ 199.99308 134.0
[M-H]- 160.02264 132.2
[M+Na-2H]- 182.00459 137.1
[M]+ 161.02937 132.6
[M]- 161.03047 132.6
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