CID 461493

Chembl156892

Structural Information

Molecular Formula
C16H19NOS2
SMILES
C1C2CC3CC1CC(C2)(C3)N4SC5=CC=CC=C5S4=O
InChI
InChI=1S/C16H19NOS2/c18-20-15-4-2-1-3-14(15)19-17(20)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2
InChIKey
WBSWEQRBHKTJFP-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.09082 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09810 157.2
[M+Na]+ 328.08004 161.3
[M-H]- 304.08354 154.1
[M+NH4]+ 323.12464 180.9
[M+K]+ 344.05398 157.5
[M+H-H2O]+ 288.08808 151.8
[M+HCOO]- 350.08902 154.3
[M+CH3COO]- 364.10467 165.0
[M+Na-2H]- 326.06549 165.9
[M]+ 305.09027 161.1
[M]- 305.09137 161.1
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

No patent data available for this compound.