CID 461515

Chembl154378

Structural Information

Molecular Formula
C16H17NO2S2
SMILES
COCC(CC1=CC=CC=C1)N2SC3=CC=CC=C3S2=O
InChI
InChI=1S/C16H17NO2S2/c1-19-12-14(11-13-7-3-2-4-8-13)17-20-15-9-5-6-10-16(15)21(17)18/h2-10,14H,11-12H2,1H3
InChIKey
LKPVCZVAQHXEMY-UHFFFAOYSA-N
Compound name
2-(1-methoxy-3-phenylpropan-2-yl)-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

319.07007 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.07735 170.2
[M+Na]+ 342.05929 178.9
[M-H]- 318.06279 176.3
[M+NH4]+ 337.10389 187.1
[M+K]+ 358.03323 173.5
[M+H-H2O]+ 302.06733 163.8
[M+HCOO]- 364.06827 181.3
[M+CH3COO]- 378.08392 181.3
[M+Na-2H]- 340.04474 170.1
[M]+ 319.06952 174.7
[M]- 319.07062 174.7
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

No patent data available for this compound.