CID 6450660

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

Structural Information

Molecular Formula
C19H12Cl2FNO2S
SMILES
C1=CC(=CC=C1C2=C(SC(=N2)/C=C/C3=C(C=C(C=C3)Cl)Cl)CC(=O)O)F
InChI
InChI=1S/C19H12Cl2FNO2S/c20-13-5-1-11(15(21)9-13)4-8-17-23-19(16(26-17)10-18(24)25)12-2-6-14(22)7-3-12/h1-9H,10H2,(H,24,25)/b8-4+
InChIKey
KQCDMDVBCZGTGN-XBXARRHUSA-N
Compound name
2-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-4-(4-fluorophenyl)-1,3-thiazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.995 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.00228 188.6
[M+Na]+ 429.98422 199.9
[M-H]- 405.98772 195.1
[M+NH4]+ 425.02882 201.6
[M+K]+ 445.95816 190.5
[M+H-H2O]+ 389.99226 181.3
[M+HCOO]- 451.99320 194.9
[M+CH3COO]- 466.00885 198.7
[M+Na-2H]- 427.96967 184.5
[M]+ 406.99445 194.0
[M]- 406.99555 194.0
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.