CID 23006330

5-[(ethylsulfanyl)methyl]-1,2-oxazole-3-carboxylic acid

Structural Information

Molecular Formula
C7H9NO3S
SMILES
CCSCC1=CC(=NO1)C(=O)O
InChI
InChI=1S/C7H9NO3S/c1-2-12-4-5-3-6(7(9)10)8-11-5/h3H,2,4H2,1H3,(H,9,10)
InChIKey
ROUKISNVBXHMEZ-UHFFFAOYSA-N
Compound name
5-(ethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

187.03032 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.037596 137.4
[M+Na]+ 210.019538 146.3
[M-H]- 186.023044 139.7
[M+NH4]+ 205.064143 156.4
[M+K]+ 225.993478 145.5
[M+H-H2O]+ 170.027580 131.9
[M+HCOO]- 232.028521 154.4
[M+CH3COO]- 246.044171 176.3
[M+Na-2H]- 208.004986 139.4
[M]+ 187.02977142 142.1
[M]- 187.03086858 142.1
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

patents stripe