CID 6447746

2-((4-methoxy-3-propoxy)styryl)thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C16H17NO4S
SMILES
CCCOC1=C(C=CC(=C1)/C=C/C2=NC(=CS2)C(=O)O)OC
InChI
InChI=1S/C16H17NO4S/c1-3-8-21-14-9-11(4-6-13(14)20-2)5-7-15-17-12(10-22-15)16(18)19/h4-7,9-10H,3,8H2,1-2H3,(H,18,19)/b7-5+
InChIKey
XIYSLFKONUMZFC-FNORWQNLSA-N
Compound name
2-[(E)-2-(4-methoxy-3-propoxyphenyl)ethenyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.08783 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09511 173.4
[M+Na]+ 342.07705 181.6
[M-H]- 318.08055 178.1
[M+NH4]+ 337.12165 188.4
[M+K]+ 358.05099 177.1
[M+H-H2O]+ 302.08509 166.2
[M+HCOO]- 364.08603 190.3
[M+CH3COO]- 378.10168 201.8
[M+Na-2H]- 340.06250 171.6
[M]+ 319.08728 179.8
[M]- 319.08838 179.8
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.