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

9
Patents

187.03032 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.03760 139.3
[M+Na]+ 210.01954 149.3
[M+NH4]+ 205.06414 146.4
[M+K]+ 225.99348 145.1
[M-H]- 186.02304 140.0
[M+Na-2H]- 208.00499 141.9
[M]+ 187.02977 141.1
[M]- 187.03087 141.1
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