CID 6450663

2-(2-(2,4-dichlorophenyl)ethenyl)-4-(4-methylphenyl)-5-thiazoleacetic acid

Structural Information

Molecular Formula
C20H15Cl2NO2S
SMILES
CC1=CC=C(C=C1)C2=C(SC(=N2)/C=C/C3=C(C=C(C=C3)Cl)Cl)CC(=O)O
InChI
InChI=1S/C20H15Cl2NO2S/c1-12-2-4-14(5-3-12)20-17(11-19(24)25)26-18(23-20)9-7-13-6-8-15(21)10-16(13)22/h2-10H,11H2,1H3,(H,24,25)/b9-7+
InChIKey
FLDGISCCBQSYPV-VQHVLOKHSA-N
Compound name
2-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.02005 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.02733 191.5
[M+Na]+ 426.00927 202.2
[M-H]- 402.01277 199.2
[M+NH4]+ 421.05387 204.7
[M+K]+ 441.98321 193.1
[M+H-H2O]+ 386.01731 184.9
[M+HCOO]- 448.01825 198.4
[M+CH3COO]- 462.03390 201.6
[M+Na-2H]- 423.99472 187.3
[M]+ 403.01950 198.0
[M]- 403.02060 198.0
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.