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 186.1
[M+Na]+ 451.99264 197.7
[M-H]- 427.99614 196.4
[M+NH4]+ 447.03724 200.6
[M+K]+ 467.96658 184.0
[M+H-H2O]+ 412.00068 184.9
[M+HCOO]- 474.00162 201.0
[M+CH3COO]- 488.01727 216.7
[M+Na-2H]- 449.97809 185.9
[M]+ 429.00287 208.7
[M]- 429.00397 208.7
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.