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]+ 228.06889 148.6
[M+Na]+ 250.05083 154.7
[M-H]- 226.05433 153.1
[M+NH4]+ 245.09543 165.5
[M+K]+ 266.02477 153.3
[M+H-H2O]+ 210.05887 142.4
[M+HCOO]- 272.05981 162.1
[M+CH3COO]- 286.07546 182.1
[M+Na-2H]- 248.03628 148.9
[M]+ 227.06106 147.9
[M]- 227.06216 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.