CID 165912475

2-[3-(1,2-oxazol-3-yl)-1,1-dioxo-1lambda6-thietan-3-yl]acetic acid

Structural Information

Molecular Formula
C8H9NO5S
SMILES
C1C(CS1(=O)=O)(CC(=O)O)C2=NOC=C2
InChI
InChI=1S/C8H9NO5S/c10-7(11)3-8(4-15(12,13)5-8)6-1-2-14-9-6/h1-2H,3-5H2,(H,10,11)
InChIKey
CONNGCUWIFJCGS-UHFFFAOYSA-N
Compound name
2-[3-(1,2-oxazol-3-yl)-1,1-dioxothietan-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.02014 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.02742 139.0
[M+Na]+ 254.00936 145.9
[M-H]- 230.01286 144.1
[M+NH4]+ 249.05396 152.6
[M+K]+ 269.98330 148.5
[M+H-H2O]+ 214.01740 130.0
[M+HCOO]- 276.01834 154.4
[M+CH3COO]- 290.03399 183.1
[M+Na-2H]- 251.99481 143.5
[M]+ 231.01959 151.8
[M]- 231.02069 151.8
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.