CID 6447743

4-thiazolecarboxylic acid, 2-(2-(4-methoxy-3-(1-methylethoxy)phenyl)ethenyl)-

Structural Information

Molecular Formula
C16H17NO4S
SMILES
CC(C)OC1=C(C=CC(=C1)/C=C/C2=NC(=CS2)C(=O)O)OC
InChI
InChI=1S/C16H17NO4S/c1-10(2)21-14-8-11(4-6-13(14)20-3)5-7-15-17-12(9-22-15)16(18)19/h4-10H,1-3H3,(H,18,19)/b7-5+
InChIKey
GZHQURFHAHLNOW-FNORWQNLSA-N
Compound name
2-[(E)-2-(4-methoxy-3-propan-2-yloxyphenyl)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

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.095106 173.5
[M+Na]+ 342.077048 181.3
[M-H]- 318.080554 178.2
[M+NH4]+ 337.121653 188.4
[M+K]+ 358.050988 177.4
[M+H-H2O]+ 302.085090 166.4
[M+HCOO]- 364.086031 189.3
[M+CH3COO]- 378.101681 202.7
[M+Na-2H]- 340.062496 170.7
[M]+ 319.08728142 179.3
[M]- 319.08837858 179.3
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.