CID 13858711

3-(benzyloxy)-3-oxo-2-(thiophen-3-yl)propanoic acid

Structural Information

Molecular Formula
C14H12O4S
SMILES
C1=CC=C(C=C1)COC(=O)C(C2=CSC=C2)C(=O)O
InChI
InChI=1S/C14H12O4S/c15-13(16)12(11-6-7-19-9-11)14(17)18-8-10-4-2-1-3-5-10/h1-7,9,12H,8H2,(H,15,16)
InChIKey
BCYTTWDACSKYHU-UHFFFAOYSA-N
Compound name
3-oxo-3-phenylmethoxy-2-thiophen-3-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

276.04562 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.052896 163.4
[M+Na]+ 299.034838 169.1
[M-H]- 275.038344 168.8
[M+NH4]+ 294.079443 180.3
[M+K]+ 315.008778 166.4
[M+H-H2O]+ 259.042880 156.8
[M+HCOO]- 321.043821 180.1
[M+CH3COO]- 335.059471 191.5
[M+Na-2H]- 297.020286 162.3
[M]+ 276.04507142 166.2
[M]- 276.04616858 166.2
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

patents stripe