CID 6447746

Thiazole-4-carboxylic acid, 2-((4-methoxy-3-propoxy)styryl)-

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]+ 320.095106 173.4
[M+Na]+ 342.077048 181.6
[M-H]- 318.080554 178.1
[M+NH4]+ 337.121653 188.4
[M+K]+ 358.050988 177.1
[M+H-H2O]+ 302.085090 166.2
[M+HCOO]- 364.086031 190.3
[M+CH3COO]- 378.101681 201.8
[M+Na-2H]- 340.062496 171.6
[M]+ 319.08728142 179.8
[M]- 319.08837858 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.