CID 461498

Chembl154390

Structural Information

Molecular Formula
C14H21NO3S2
SMILES
CCOC(CCCN1SC2=CC=CC=C2[S@@]1=O)OCC
InChI
InChI=1S/C14H21NO3S2/c1-3-17-14(18-4-2)10-7-11-15-19-12-8-5-6-9-13(12)20(15)16/h5-6,8-9,14H,3-4,7,10-11H2,1-2H3/t20-/m0/s1
InChIKey
XEXCVFGTOQVVKI-FQEVSTJZSA-N
Compound name
(1S)-2-(4,4-diethoxybutyl)-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

315.09628 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10356 169.9
[M+Na]+ 338.08550 177.3
[M-H]- 314.08900 172.4
[M+NH4]+ 333.13010 187.1
[M+K]+ 354.05944 173.4
[M+H-H2O]+ 298.09354 163.9
[M+HCOO]- 360.09448 179.9
[M+CH3COO]- 374.11013 203.2
[M+Na-2H]- 336.07095 168.5
[M]+ 315.09573 177.4
[M]- 315.09683 177.4
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

patents stripe