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]+ 232.027416 139.0
[M+Na]+ 254.009358 145.9
[M-H]- 230.012864 144.1
[M+NH4]+ 249.053963 152.6
[M+K]+ 269.983298 148.5
[M+H-H2O]+ 214.017400 130.0
[M+HCOO]- 276.018341 154.4
[M+CH3COO]- 290.033991 183.1
[M+Na-2H]- 251.994806 143.5
[M]+ 231.01959142 151.8
[M]- 231.02068858 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.