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 192.6
[M+Na]+ 465.97192 204.9
[M-H]- 441.97542 205.5
[M+NH4]+ 461.01652 206.9
[M+K]+ 481.94586 194.8
[M+H-H2O]+ 425.97996 193.9
[M+HCOO]- 487.98090 205.8
[M+CH3COO]- 501.99655 205.3
[M+Na-2H]- 463.95737 192.5
[M]+ 442.98215 216.3
[M]- 442.98325 216.3
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.