CID 82412092

1779983-34-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No patent data available for this compound.