CID 6450679

4-phenyl-2-(2-(3,4,5-trimethoxyphenyl)ethenyl)-5-thiazoleacetic acid

Structural Information

Molecular Formula
C22H21NO5S
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C22H21NO5S/c1-26-16-11-14(12-17(27-2)22(16)28-3)9-10-19-23-21(15-7-5-4-6-8-15)18(29-19)13-20(24)25/h4-12H,13H2,1-3H3,(H,24,25)/b10-9+
InChIKey
GQQLUKIAJVSQJJ-MDZDMXLPSA-N
Compound name
2-[4-phenyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.11404 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.12132 197.6
[M+Na]+ 434.10326 205.6
[M-H]- 410.10676 205.6
[M+NH4]+ 429.14786 208.5
[M+K]+ 450.07720 200.4
[M+H-H2O]+ 394.11130 188.9
[M+HCOO]- 456.11224 214.0
[M+CH3COO]- 470.12789 220.2
[M+Na-2H]- 432.08871 194.1
[M]+ 411.11349 205.5
[M]- 411.11459 205.5
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.