CID 126203

Rp-54745

Structural Information

Molecular Formula
C13H12ClNOS2
SMILES
CC1C2=CC=CC=C2CCN1C3=C(C(=O)SS3)Cl
InChI
InChI=1S/C13H12ClNOS2/c1-8-10-5-3-2-4-9(10)6-7-15(8)12-11(14)13(16)18-17-12/h2-5,8H,6-7H2,1H3
InChIKey
BEJJGVDFQORITE-UHFFFAOYSA-N
Compound name
4-chloro-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)dithiol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

9
Patents

297.00488 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.01216 161.2
[M+Na]+ 319.99410 173.0
[M-H]- 295.99760 168.2
[M+NH4]+ 315.03870 180.6
[M+K]+ 335.96804 166.2
[M+H-H2O]+ 280.00214 156.6
[M+HCOO]- 342.00308 168.1
[M+CH3COO]- 356.01873 173.6
[M+Na-2H]- 317.97955 160.5
[M]+ 297.00433 165.3
[M]- 297.00543 165.3
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