CID 17428

2591-11-9

Structural Information

Molecular Formula
C9H9NO2S2
SMILES
CCS(=O)(=O)C1=NC2=CC=CC=C2S1
InChI
InChI=1S/C9H9NO2S2/c1-2-14(11,12)9-10-7-5-3-4-6-8(7)13-9/h3-6H,2H2,1H3
InChIKey
ZYGPCLHWVYJMPA-UHFFFAOYSA-N
Compound name
2-ethylsulfonyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

32
Patents

227.00748 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.01476 146.3
[M+Na]+ 249.99670 158.6
[M-H]- 226.00020 150.6
[M+NH4]+ 245.04130 167.3
[M+K]+ 265.97064 154.1
[M+H-H2O]+ 210.00474 141.5
[M+HCOO]- 272.00568 160.4
[M+CH3COO]- 286.02133 183.7
[M+Na-2H]- 247.98215 150.6
[M]+ 227.00693 152.5
[M]- 227.00803 152.5
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

patents stripe