CID 701066

2-prop-2-enylsulfonyl-1,3-benzothiazole

Structural Information

Molecular Formula
C10H9NO2S2
SMILES
C=CCS(=O)(=O)C1=NC2=CC=CC=C2S1
InChI
InChI=1S/C10H9NO2S2/c1-2-7-15(12,13)10-11-8-5-3-4-6-9(8)14-10/h2-6H,1,7H2
InChIKey
LLETVIRFTRIQGN-UHFFFAOYSA-N
Compound name
2-prop-2-enylsulfonyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

14
Patents

239.00748 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.014756 150.3
[M+Na]+ 261.996698 162.5
[M-H]- 238.000204 154.5
[M+NH4]+ 257.041303 170.7
[M+K]+ 277.970638 157.1
[M+H-H2O]+ 222.004740 145.4
[M+HCOO]- 284.005681 164.3
[M+CH3COO]- 298.021331 185.8
[M+Na-2H]- 259.982146 154.2
[M]+ 239.00693142 156.1
[M]- 239.00802858 156.1
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