CID 62386839

2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]acetic acid

Structural Information

Molecular Formula
C10H13NO3S
SMILES
C1COCCC1C2=NC(=CS2)CC(=O)O
InChI
InChI=1S/C10H13NO3S/c12-9(13)5-8-6-15-10(11-8)7-1-3-14-4-2-7/h6-7H,1-5H2,(H,12,13)
InChIKey
XXNRLAZXXFGQAO-UHFFFAOYSA-N
Compound name
2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.06161 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.068886 148.6
[M+Na]+ 250.050828 154.7
[M-H]- 226.054334 153.1
[M+NH4]+ 245.095433 165.5
[M+K]+ 266.024768 153.3
[M+H-H2O]+ 210.058870 142.4
[M+HCOO]- 272.059811 162.1
[M+CH3COO]- 286.075461 182.1
[M+Na-2H]- 248.036276 148.9
[M]+ 227.06106142 147.9
[M]- 227.06215858 147.9
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.