CID 461512

Chembl346346

Structural Information

Molecular Formula
C17H13NOS2
SMILES
C1=CC=C2C=C(C=CC2=C1)CN3SC4=CC=CC=C4[S@]3=O
InChI
InChI=1S/C17H13NOS2/c19-21-17-8-4-3-7-16(17)20-18(21)12-13-9-10-14-5-1-2-6-15(14)11-13/h1-11H,12H2/t21-/m1/s1
InChIKey
CCFBENQBZOUUJV-OAQYLSRUSA-N
Compound name
(1R)-2-(naphthalen-2-ylmethyl)-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.04385 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05113 166.0
[M+Na]+ 334.03307 177.3
[M-H]- 310.03657 173.4
[M+NH4]+ 329.07767 184.6
[M+K]+ 350.00701 170.3
[M+H-H2O]+ 294.04111 160.0
[M+HCOO]- 356.04205 177.7
[M+CH3COO]- 370.05770 178.0
[M+Na-2H]- 332.01852 168.8
[M]+ 311.04330 169.6
[M]- 311.04440 169.6
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.