CID 6450659

2-(2-(2,4-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=C(C=C(C=C3)Cl)Cl)CC(=O)O
InChI
InChI=1S/C19H13Cl2NO2S/c20-14-8-6-12(15(21)10-14)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
VCFYLPLAMKIGII-VQHVLOKHSA-N
Compound name
2-[2-[(E)-2-(2,4-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 187.3
[M+Na]+ 411.99362 197.8
[M-H]- 387.99712 194.8
[M+NH4]+ 407.03822 200.8
[M+K]+ 427.96756 188.8
[M+H-H2O]+ 372.00166 180.7
[M+HCOO]- 434.00260 194.6
[M+CH3COO]- 448.01825 197.6
[M+Na-2H]- 409.97907 184.3
[M]+ 389.00385 193.1
[M]- 389.00495 193.1
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.