CID 461521

Chembl152677

Structural Information

Molecular Formula
C14H13NOS2
SMILES
CC1=C2C(=CC=C1)SN([S@]2=O)CC3=CC=CC=C3
InChI
InChI=1S/C14H13NOS2/c1-11-6-5-9-13-14(11)18(16)15(17-13)10-12-7-3-2-4-8-12/h2-9H,10H2,1H3/t18-/m0/s1
InChIKey
WLASPUHKIKVYQL-SFHVURJKSA-N
Compound name
(1S)-2-benzyl-7-methyl-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.04385 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.05113 157.6
[M+Na]+ 298.03307 168.8
[M-H]- 274.03657 164.5
[M+NH4]+ 293.07767 176.9
[M+K]+ 314.00701 162.7
[M+H-H2O]+ 258.04111 151.9
[M+HCOO]- 320.04205 170.2
[M+CH3COO]- 334.05770 170.3
[M+Na-2H]- 296.01852 158.4
[M]+ 275.04330 161.2
[M]- 275.04440 161.2
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.