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

31
Patents

171.0354 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.04268 136.1
[M+Na]+ 194.02462 144.5
[M-H]- 170.02812 137.7
[M+NH4]+ 189.06922 156.8
[M+K]+ 209.99856 142.8
[M+H-H2O]+ 154.03266 131.0
[M+HCOO]- 216.03360 152.1
[M+CH3COO]- 230.04925 173.5
[M+Na-2H]- 192.01007 138.6
[M]+ 171.03485 138.0
[M]- 171.03595 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