CID 3074757

161364-70-1

Structural Information

Molecular Formula
C16H21NO5S
SMILES
CC(C)(C(=O)N1CCSC1COC2=CC=CC=C2OC)C(=O)O
InChI
InChI=1S/C16H21NO5S/c1-16(2,15(19)20)14(18)17-8-9-23-13(17)10-22-12-7-5-4-6-11(12)21-3/h4-7,13H,8-10H2,1-3H3,(H,19,20)
InChIKey
ZAXOTPWRDKTQQT-UHFFFAOYSA-N
Compound name
3-[2-[(2-methoxyphenoxy)methyl]-1,3-thiazolidin-3-yl]-2,2-dimethyl-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.11404 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12132 179.2
[M+Na]+ 362.10326 184.0
[M-H]- 338.10676 182.9
[M+NH4]+ 357.14786 192.7
[M+K]+ 378.07720 181.9
[M+H-H2O]+ 322.11130 172.6
[M+HCOO]- 384.11224 190.9
[M+CH3COO]- 398.12789 204.8
[M+Na-2H]- 360.08871 176.8
[M]+ 339.11349 182.8
[M]- 339.11459 182.8
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

No patent data available for this compound.