CID 319215

57245-00-8

Structural Information

Molecular Formula
C13H16N2S3
SMILES
CC1CCN(CC1)SSC2=NC3=CC=CC=C3S2
InChI
InChI=1S/C13H16N2S3/c1-10-6-8-15(9-7-10)18-17-13-14-11-4-2-3-5-12(11)16-13/h2-5,10H,6-9H2,1H3
InChIKey
LUYWXMSNFQDMRA-UHFFFAOYSA-N
Compound name
2-[(4-methylpiperidin-1-yl)disulfanyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.04758 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.05486 158.3
[M+Na]+ 319.03680 168.5
[M-H]- 295.04030 162.4
[M+NH4]+ 314.08140 175.2
[M+K]+ 335.01074 161.4
[M+H-H2O]+ 279.04484 152.8
[M+HCOO]- 341.04578 163.0
[M+CH3COO]- 355.06143 169.0
[M+Na-2H]- 317.02225 158.3
[M]+ 296.04703 159.3
[M]- 296.04813 159.3
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.