CID 82598399

Sodium 2-(4-methyl-1,3-thiazol-2-yl)propanoate

Structural Information

Molecular Formula
C7H9NO2S
SMILES
CC1=CSC(=N1)C(C)C(=O)O
InChI
InChI=1S/C7H9NO2S/c1-4-3-11-6(8-4)5(2)7(9)10/h3,5H,1-2H3,(H,9,10)
InChIKey
NZFMOFBZGOYRGD-UHFFFAOYSA-N
Compound name
2-(4-methyl-1,3-thiazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
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 134.8
[M+Na]+ 194.02462 143.5
[M-H]- 170.02812 136.6
[M+NH4]+ 189.06922 155.7
[M+K]+ 209.99856 141.8
[M+H-H2O]+ 154.03266 129.4
[M+HCOO]- 216.03360 151.3
[M+CH3COO]- 230.04925 175.2
[M+Na-2H]- 192.01007 134.8
[M]+ 171.03485 137.0
[M]- 171.03595 137.0
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