CID 6450667

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

Structural Information

Molecular Formula
C19H12BrCl2NO2S
SMILES
C1=CC(=CC=C1C2=C(SC(=N2)/C=C/C3=CC(=C(C=C3)Cl)Cl)CC(=O)O)Br
InChI
InChI=1S/C19H12BrCl2NO2S/c20-13-5-3-12(4-6-13)19-16(10-18(24)25)26-17(23-19)8-2-11-1-7-14(21)15(22)9-11/h1-9H,10H2,(H,24,25)/b8-2+
InChIKey
NDUKINBGCSSAHO-KRXBUXKQSA-N
Compound name
2-[4-(4-bromophenyl)-2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.91492 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.92220 187.6
[M+Na]+ 489.90414 202.1
[M-H]- 465.90764 197.9
[M+NH4]+ 484.94874 202.6
[M+K]+ 505.87808 185.7
[M+H-H2O]+ 449.91218 188.1
[M+HCOO]- 511.91312 193.6
[M+CH3COO]- 525.92877 200.0
[M+Na-2H]- 487.88959 186.5
[M]+ 466.91437 212.0
[M]- 466.91547 212.0
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.