CID 210606

21416-91-1

Structural Information

Molecular Formula
C13H17NO4S
SMILES
CCC(C)OC(=O)CC1C2=CC=CC=C2S(=O)(=O)N1
InChI
InChI=1S/C13H17NO4S/c1-3-9(2)18-13(15)8-11-10-6-4-5-7-12(10)19(16,17)14-11/h4-7,9,11,14H,3,8H2,1-2H3
InChIKey
YWEPXDSSVKWUKX-UHFFFAOYSA-N
Compound name
butan-2-yl 2-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.08783 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09511 163.5
[M+Na]+ 306.07705 172.5
[M+NH4]+ 301.12165 171.1
[M+K]+ 322.05099 166.1
[M-H]- 282.08055 162.3
[M+Na-2H]- 304.06250 166.5
[M]+ 283.08728 164.7
[M]- 283.08838 164.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.