CID 3074751

2-((2-methoxyphenoxy)methyl)-beta-oxo-3-thiazolidinepropanoic acid

Structural Information

Molecular Formula
C14H17NO5S
SMILES
COC1=CC=CC=C1OCC2N(CCS2)C(=O)CC(=O)O
InChI
InChI=1S/C14H17NO5S/c1-19-10-4-2-3-5-11(10)20-9-13-15(6-7-21-13)12(16)8-14(17)18/h2-5,13H,6-9H2,1H3,(H,17,18)
InChIKey
GVOZKQGYCKWOJP-UHFFFAOYSA-N
Compound name
3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

311.08273 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.090006 170.3
[M+Na]+ 334.071948 175.7
[M-H]- 310.075454 174.1
[M+NH4]+ 329.116553 184.8
[M+K]+ 350.045888 173.4
[M+H-H2O]+ 294.079990 163.2
[M+HCOO]- 356.080931 184.1
[M+CH3COO]- 370.096581 198.5
[M+Na-2H]- 332.057396 167.5
[M]+ 311.08218142 173.6
[M]- 311.08327858 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe