CID 2824212

1,2,3,4-tetrahydroisoquinoline-1-thione

Structural Information

Molecular Formula
C9H9NS
SMILES
C1CNC(=S)C2=CC=CC=C21
InChI
InChI=1S/C9H9NS/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11)
InChIKey
IRXWBCKPECPALY-UHFFFAOYSA-N
Compound name
3,4-dihydro-2H-isoquinoline-1-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

155
Patents

163.04558 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.052856 129.9
[M+Na]+ 186.034798 138.0
[M-H]- 162.038304 131.6
[M+NH4]+ 181.079403 150.4
[M+K]+ 202.008738 133.4
[M+H-H2O]+ 146.042840 124.4
[M+HCOO]- 208.043781 143.9
[M+CH3COO]- 222.059431 142.5
[M+Na-2H]- 184.020246 135.3
[M]+ 163.04503142 126.5
[M]- 163.04612858 126.5
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