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]+ 284.095106 161.9
[M+Na]+ 306.077048 170.2
[M-H]- 282.080554 163.9
[M+NH4]+ 301.121653 181.2
[M+K]+ 322.050988 167.0
[M+H-H2O]+ 266.085090 157.0
[M+HCOO]- 328.086031 175.7
[M+CH3COO]- 342.101681 193.7
[M+Na-2H]- 304.062496 162.7
[M]+ 283.08728142 166.1
[M]- 283.08837858 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.