CID 461506

Benzodithiazole s-oxide deriv.

Structural Information

Molecular Formula
C13H17NOS2
SMILES
C1CCC(CC1)CN2SC3=CC=CC=C3[S@]2=O
InChI
InChI=1S/C13H17NOS2/c15-17-13-9-5-4-8-12(13)16-14(17)10-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2/t17-/m1/s1
InChIKey
KXDGIZQRVPGGHH-QGZVFWFLSA-N
Compound name
(1R)-2-(cyclohexylmethyl)-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.07516 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08244 156.5
[M+Na]+ 290.06438 164.1
[M-H]- 266.06788 161.9
[M+NH4]+ 285.10898 175.5
[M+K]+ 306.03832 159.1
[M+H-H2O]+ 250.07242 150.7
[M+HCOO]- 312.07336 165.3
[M+CH3COO]- 326.08901 167.6
[M+Na-2H]- 288.04983 155.8
[M]+ 267.07461 155.3
[M]- 267.07571 155.3
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

No patent data available for this compound.