CID 3946743

Sodium 2-[4-(4-methanesulfonylphenyl)-1,3-thiazol-2-yl]acetate

Structural Information

Molecular Formula
C12H11NO4S2
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=CSC(=N2)CC(=O)O
InChI
InChI=1S/C12H11NO4S2/c1-19(16,17)9-4-2-8(3-5-9)10-7-18-11(13-10)6-12(14)15/h2-5,7H,6H2,1H3,(H,14,15)
InChIKey
GCJJOVSPKYZQOM-UHFFFAOYSA-N
Compound name
2-[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.01294 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.02022 165.0
[M+Na]+ 320.00216 174.5
[M-H]- 296.00566 169.8
[M+NH4]+ 315.04676 180.8
[M+K]+ 335.97610 169.5
[M+H-H2O]+ 280.01020 159.2
[M+HCOO]- 342.01114 176.4
[M+CH3COO]- 356.02679 193.7
[M+Na-2H]- 317.98761 165.0
[M]+ 297.01239 169.4
[M]- 297.01349 169.4
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.