CID 6450672

4-(4-bromophenyl)-2-(2-(4-methoxyphenyl)ethenyl)-5-thiazoleacetic acid

Structural Information

Molecular Formula
C20H16BrNO3S
SMILES
COC1=CC=C(C=C1)/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C20H16BrNO3S/c1-25-16-9-2-13(3-10-16)4-11-18-22-20(17(26-18)12-19(23)24)14-5-7-15(21)8-6-14/h2-11H,12H2,1H3,(H,23,24)/b11-4+
InChIKey
SFCJAGUXXBQPRE-NYYWCZLTSA-N
Compound name
2-[4-(4-bromophenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.00342 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.01070 183.0
[M+Na]+ 451.99264 187.3
[M+NH4]+ 447.03724 186.7
[M+K]+ 467.96658 186.1
[M-H]- 427.99614 185.7
[M+Na-2H]- 449.97809 187.5
[M]+ 429.00287 183.7
[M]- 429.00397 183.7
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.