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 161.9
[M+Na]+ 306.07705 170.2
[M-H]- 282.08055 163.9
[M+NH4]+ 301.12165 181.2
[M+K]+ 322.05099 167.0
[M+H-H2O]+ 266.08509 157.0
[M+HCOO]- 328.08603 175.7
[M+CH3COO]- 342.10168 193.7
[M+Na-2H]- 304.06250 162.7
[M]+ 283.08728 166.1
[M]- 283.08838 166.1
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.