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]+ 298.020216 165.0
[M+Na]+ 320.002158 174.5
[M-H]- 296.005664 169.8
[M+NH4]+ 315.046763 180.8
[M+K]+ 335.976098 169.5
[M+H-H2O]+ 280.010200 159.2
[M+HCOO]- 342.011141 176.4
[M+CH3COO]- 356.026791 193.7
[M+Na-2H]- 317.987606 165.0
[M]+ 297.01239142 169.4
[M]- 297.01348858 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.