CID 64012445

2-(methanesulfonylmethyl)-1,3-oxazole-4-carboxylic acid

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

5
Patents

205.00449 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.011766 138.4
[M+Na]+ 227.993708 148.1
[M-H]- 203.997214 141.0
[M+NH4]+ 223.038313 156.4
[M+K]+ 243.967648 147.7
[M+H-H2O]+ 188.001750 133.5
[M+HCOO]- 250.002691 154.9
[M+CH3COO]- 264.018341 176.4
[M+Na-2H]- 225.979156 142.2
[M]+ 205.00394142 143.6
[M]- 205.00503858 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