CID 64012445

1338976-77-4

Structural Information

Molecular Formula
C6H7NO5S
SMILES
CS(=O)(=O)CC1=NC(=CO1)C(=O)O
InChI
InChI=1S/C6H7NO5S/c1-13(10,11)3-5-7-4(2-12-5)6(8)9/h2H,3H2,1H3,(H,8,9)
InChIKey
RWIHDCNMTYYBPY-UHFFFAOYSA-N
Compound name
2-(methylsulfonylmethyl)-1,3-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

205.00449 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.01177 138.4
[M+Na]+ 227.99371 148.1
[M-H]- 203.99721 141.0
[M+NH4]+ 223.03831 156.4
[M+K]+ 243.96765 147.7
[M+H-H2O]+ 188.00175 133.5
[M+HCOO]- 250.00269 154.9
[M+CH3COO]- 264.01834 176.4
[M+Na-2H]- 225.97916 142.2
[M]+ 205.00394 143.6
[M]- 205.00504 143.6
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