CID 461518

Chembl346858

Structural Information

Molecular Formula
C14H13NO2S2
SMILES
COC1=CC2=C(C=C1)[S@](=O)N(S2)CC3=CC=CC=C3
InChI
InChI=1S/C14H13NO2S2/c1-17-12-7-8-14-13(9-12)18-15(19(14)16)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3/t19-/m0/s1
InChIKey
RLELVGUFCUWHPU-IBGZPJMESA-N
Compound name
(1S)-2-benzyl-5-methoxy-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

291.03876 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.04604 161.4
[M+Na]+ 314.02798 172.2
[M-H]- 290.03148 168.2
[M+NH4]+ 309.07258 179.8
[M+K]+ 330.00192 166.7
[M+H-H2O]+ 274.03602 155.5
[M+HCOO]- 336.03696 174.2
[M+CH3COO]- 350.05261 173.8
[M+Na-2H]- 312.01343 162.4
[M]+ 291.03821 166.2
[M]- 291.03931 166.2
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.