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 202.9
[M+Na]+ 468.06429 212.4
[M-H]- 444.06779 211.3
[M+NH4]+ 463.10889 213.7
[M+K]+ 484.03823 206.0
[M+H-H2O]+ 428.07233 195.2
[M+HCOO]- 490.07327 214.8
[M+CH3COO]- 504.08892 224.9
[M+Na-2H]- 466.04974 198.6
[M]+ 445.07452 213.5
[M]- 445.07562 213.5
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.