CID 21099722

Sodium 2-methyl-2-(1,3-thiazol-2-yl)propanoate

Structural Information

Molecular Formula
C7H9NO2S
SMILES
CC(C)(C1=NC=CS1)C(=O)O
InChI
InChI=1S/C7H9NO2S/c1-7(2,6(9)10)5-8-3-4-11-5/h3-4H,1-2H3,(H,9,10)
InChIKey
WDMYPSCOGWQUSE-UHFFFAOYSA-N
Compound name
2-methyl-2-(1,3-thiazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

171.0354 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.042676 136.1
[M+Na]+ 194.024618 144.5
[M-H]- 170.028124 137.7
[M+NH4]+ 189.069223 156.8
[M+K]+ 209.998558 142.8
[M+H-H2O]+ 154.032660 131.0
[M+HCOO]- 216.033601 152.1
[M+CH3COO]- 230.049251 173.5
[M+Na-2H]- 192.010066 138.6
[M]+ 171.03485142 138.0
[M]- 171.03594858 138.0
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