CID 6450666

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

Structural Information

Molecular Formula
C19H12Cl3NO2S
SMILES
C1=CC(=CC=C1C2=C(SC(=N2)/C=C/C3=CC(=C(C=C3)Cl)Cl)CC(=O)O)Cl
InChI
InChI=1S/C19H12Cl3NO2S/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
FATUZSZYYXBKQL-KRXBUXKQSA-N
Compound name
2-[4-(4-chlorophenyl)-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

422.96542 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.97270 192.2
[M+Na]+ 445.95464 203.0
[M-H]- 421.95814 198.7
[M+NH4]+ 440.99924 204.6
[M+K]+ 461.92858 194.0
[M+H-H2O]+ 405.96268 186.2
[M+HCOO]- 467.96362 194.1
[M+CH3COO]- 481.97927 201.6
[M+Na-2H]- 443.94009 187.7
[M]+ 422.96487 198.5
[M]- 422.96597 198.5
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.