CID 461514

Chembl157106

Structural Information

Molecular Formula
C19H15NOS2
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)N3SC4=CC=CC=C4[S@]3=O
InChI
InChI=1S/C19H15NOS2/c21-23-18-14-8-7-13-17(18)22-20(23)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19H/t23-/m1/s1
InChIKey
JJKCNFOMDYVOON-HSZRJFAPSA-N
Compound name
(1R)-2-benzhydryl-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

337.0595 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.06678 174.7
[M+Na]+ 360.04872 184.1
[M-H]- 336.05222 184.0
[M+NH4]+ 355.09332 190.6
[M+K]+ 376.02266 177.1
[M+H-H2O]+ 320.05676 167.7
[M+HCOO]- 382.05770 186.4
[M+CH3COO]- 396.07335 185.8
[M+Na-2H]- 358.03417 175.4
[M]+ 337.05895 176.5
[M]- 337.06005 176.5
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.