CID 3074743

Methyl 4-((3-(1h-imidazol-1-ylacetyl)-2-thiazolidinyl)methoxy)benzoate

Structural Information

Molecular Formula
C17H19N3O4S
SMILES
COC(=O)C1=CC=C(C=C1)OCC2N(CCS2)C(=O)CN3C=CN=C3
InChI
InChI=1S/C17H19N3O4S/c1-23-17(22)13-2-4-14(5-3-13)24-11-16-20(8-9-25-16)15(21)10-19-7-6-18-12-19/h2-7,12,16H,8-11H2,1H3
InChIKey
ILAMKVUHWSQJHY-UHFFFAOYSA-N
Compound name
methyl 4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.10962 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.116896 183.9
[M+Na]+ 384.098838 190.3
[M-H]- 360.102344 190.4
[M+NH4]+ 379.143443 196.2
[M+K]+ 400.072778 187.6
[M+H-H2O]+ 344.106880 175.2
[M+HCOO]- 406.107821 198.1
[M+CH3COO]- 420.123471 208.4
[M+Na-2H]- 382.084286 179.4
[M]+ 361.10907142 188.1
[M]- 361.11016858 188.1
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.