CID 6450682

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

Structural Information

Molecular Formula
C22H20BrNO5S
SMILES
COC1=CC(=CC(=C1OC)OC)/C=C/C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C22H20BrNO5S/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
VEAGIVHULRHJTI-RUDMXATFSA-N
Compound name
2-[4-(4-bromophenyl)-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

489.02457 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.03185 199.1
[M+Na]+ 512.01379 210.4
[M-H]- 488.01729 209.6
[M+NH4]+ 507.05839 211.4
[M+K]+ 527.98773 197.8
[M+H-H2O]+ 472.02183 197.3
[M+HCOO]- 534.02277 213.4
[M+CH3COO]- 548.03842 228.5
[M+Na-2H]- 509.99924 197.2
[M]+ 489.02402 225.5
[M]- 489.02512 225.5
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.