CID 6450676

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

Structural Information

Molecular Formula
C21H18ClNO4S
SMILES
COC1=C(C=C(C=C1)/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl)OC
InChI
InChI=1S/C21H18ClNO4S/c1-26-16-9-3-13(11-17(16)27-2)4-10-19-23-21(18(28-19)12-20(24)25)14-5-7-15(22)8-6-14/h3-11H,12H2,1-2H3,(H,24,25)/b10-4+
InChIKey
DJFFBMJQGIDBFH-ONNFQVAWSA-N
Compound name
2-[4-(4-chlorophenyl)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0645 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.07178 197.6
[M+Na]+ 438.05372 212.1
[M+NH4]+ 433.09832 204.3
[M+K]+ 454.02766 203.8
[M-H]- 414.05722 201.9
[M+Na-2H]- 436.03917 204.5
[M]+ 415.06395 201.7
[M]- 415.06505 201.7
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.