CID 6450680

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

Structural Information

Molecular Formula
C22H20FNO5S
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)F
InChI
InChI=1S/C22H20FNO5S/c1-27-16-10-13(11-17(28-2)22(16)29-3)4-9-19-24-21(18(30-19)12-20(25)26)14-5-7-15(23)8-6-14/h4-11H,12H2,1-3H3,(H,25,26)/b9-4+
InChIKey
HAQVKZVBEXCOCI-RUDMXATFSA-N
Compound name
2-[4-(4-fluorophenyl)-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

429.1046 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.11188 199.9
[M+Na]+ 452.09382 208.7
[M-H]- 428.09732 206.8
[M+NH4]+ 447.13842 210.3
[M+K]+ 468.06776 203.1
[M+H-H2O]+ 412.10186 190.5
[M+HCOO]- 474.10280 215.2
[M+CH3COO]- 488.11845 224.1
[M+Na-2H]- 450.07927 195.3
[M]+ 429.10405 207.3
[M]- 429.10515 207.3
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.