CID 14221219

85750-08-9

Structural Information

Molecular Formula
C11H10ClNO3S
SMILES
CCOC(=O)CN1C2=C(C=CC(=C2)Cl)SC1=O
InChI
InChI=1S/C11H10ClNO3S/c1-2-16-10(14)6-13-8-5-7(12)3-4-9(8)17-11(13)15/h3-5H,2,6H2,1H3
InChIKey
OYYYOYUUAGTANC-UHFFFAOYSA-N
Compound name
ethyl 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

271.007 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.014276 154.4
[M+Na]+ 293.996218 167.2
[M-H]- 269.999724 159.2
[M+NH4]+ 289.040823 174.6
[M+K]+ 309.970158 162.5
[M+H-H2O]+ 254.004260 149.7
[M+HCOO]- 316.005201 169.4
[M+CH3COO]- 330.020851 192.7
[M+Na-2H]- 291.981666 156.6
[M]+ 271.00645142 164.3
[M]- 271.00754858 164.3
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