CID 6450681

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

Structural Information

Molecular Formula
C22H20ClNO5S
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H20ClNO5S/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
ZNBVVCUFECBANC-RUDMXATFSA-N
Compound name
2-[4-(4-chlorophenyl)-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

445.07507 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.08235 205.3
[M+Na]+ 468.06429 219.4
[M+NH4]+ 463.10889 211.3
[M+K]+ 484.03823 211.7
[M-H]- 444.06779 209.1
[M+Na-2H]- 466.04974 211.3
[M]+ 445.07452 209.1
[M]- 445.07562 209.1
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.