CID 3074745

161364-53-0

Structural Information

Molecular Formula
C16H17N3O4S
SMILES
C1CSC(N1C(=O)CN2C=CN=C2)COC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C16H17N3O4S/c20-14(9-18-6-5-17-11-18)19-7-8-24-15(19)10-23-13-3-1-12(2-4-13)16(21)22/h1-6,11,15H,7-10H2,(H,21,22)
InChIKey
GGIYFRWWYWYZIO-UHFFFAOYSA-N
Compound name
4-[[3-(2-imidazol-1-ylacetyl)-1,3-thiazolidin-2-yl]methoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.09396 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10124 179.2
[M+Na]+ 370.08318 185.5
[M-H]- 346.08668 184.5
[M+NH4]+ 365.12778 191.3
[M+K]+ 386.05712 182.2
[M+H-H2O]+ 330.09122 171.0
[M+HCOO]- 392.09216 192.2
[M+CH3COO]- 406.10781 203.9
[M+Na-2H]- 368.06863 174.9
[M]+ 347.09341 181.4
[M]- 347.09451 181.4
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.