CID 461517

Chembl152812

Structural Information

Molecular Formula
C15H15NOS2
SMILES
CC1=C2C(=C(C=C1)C)[S@](=O)N(S2)CC3=CC=CC=C3
InChI
InChI=1S/C15H15NOS2/c1-11-8-9-12(2)15-14(11)18-16(19(15)17)10-13-6-4-3-5-7-13/h3-9H,10H2,1-2H3/t19-/m0/s1
InChIKey
WEKIIVJJVRKHPC-IBGZPJMESA-N
Compound name
(1S)-2-benzyl-4,7-dimethyl-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.0595 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06678 161.8
[M+Na]+ 312.04872 173.2
[M-H]- 288.05222 168.8
[M+NH4]+ 307.09332 180.7
[M+K]+ 328.02266 166.9
[M+H-H2O]+ 272.05676 156.0
[M+HCOO]- 334.05770 173.9
[M+CH3COO]- 348.07335 174.3
[M+Na-2H]- 310.03417 161.4
[M]+ 289.05895 166.0
[M]- 289.06005 166.0
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.