CID 6450687

2-(2-(1,3-benzodioxol-5-yl)ethenyl)-4-(4-bromophenyl)-5-thiazoleacetic acid

Structural Information

Molecular Formula
C20H14BrNO4S
SMILES
C1OC2=C(O1)C=C(C=C2)/C=C/C3=NC(=C(S3)CC(=O)O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C20H14BrNO4S/c21-14-5-3-13(4-6-14)20-17(10-19(23)24)27-18(22-20)8-2-12-1-7-15-16(9-12)26-11-25-15/h1-9H,10-11H2,(H,23,24)/b8-2+
InChIKey
RMPFRTXUKWXCBY-KRXBUXKQSA-N
Compound name
2-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(4-bromophenyl)-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.9827 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.98998 187.9
[M+Na]+ 465.97192 191.7
[M+NH4]+ 461.01652 191.6
[M+K]+ 481.94586 193.0
[M-H]- 441.97542 192.5
[M+Na-2H]- 463.95737 189.7
[M]+ 442.98215 189.0
[M]- 442.98325 189.0
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.