CID 6450664

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

Structural Information

Molecular Formula
C19H13Cl2NO2S
SMILES
C1=CC=C(C=C1)C2=C(SC(=N2)/C=C/C3=CC(=C(C=C3)Cl)Cl)CC(=O)O
InChI
InChI=1S/C19H13Cl2NO2S/c20-14-8-6-12(10-15(14)21)7-9-17-22-19(13-4-2-1-3-5-13)16(25-17)11-18(23)24/h1-10H,11H2,(H,23,24)/b9-7+
InChIKey
NJNLGWIVQOFNTO-VQHVLOKHSA-N
Compound name
2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]-4-phenyl-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.0044 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.01168 189.5
[M+Na]+ 411.99362 205.5
[M+NH4]+ 407.03822 197.7
[M+K]+ 427.96756 195.5
[M-H]- 387.99712 194.5
[M+Na-2H]- 409.97907 197.6
[M]+ 389.00385 194.3
[M]- 389.00495 194.3
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.